New transferable parameters for polytetrafluoroethylene (PTFE) compatible with the Assisted Model Building with Energy Refinement (AMBER) force field were developed by including many conformational states to improve accuracy. The Austin–Frisch–Petersson functional with dispersion hybrid density functional theory, advantageous for treating dispersion, was used to obtain quantum mechanical reference data. The restrained electrostatic potential method was used to compute the partial charges. The bonds, angles, and dihedral parameters were obtained via Paramfit software fitted to quantum mechanical data. The optimization of van der Waals parameters was obtained in the condensed phase through molecular dynamics simulations and the simplex method. These parameters were transferred to various molecular weights of PTFE assembly systems to calculate the density, radial distribution functions, power spectrum, and specific heat capacity. The highest percent error in density was 1.4% for the modeled PTFE ensembles. The calculated vibrational spectrum peaks closely matched experimental peaks with a maximum wavenumber deviation of 19 cm⁻¹. The highest percent error to specific heat capacity was 5%. These results represent a significant improvement over pre-existing potentials in the literature and provide parameters that can be used to model PTFE in many existing simulation codes.
{"title":"Development of AMBER-compliant transferable force field parameters for polytetrafluoroethylene","authors":"Orhan Kaya, Alparslan Oztekin, Edmund B. Webb","doi":"10.1515/chem-2024-0072","DOIUrl":"https://doi.org/10.1515/chem-2024-0072","url":null,"abstract":"New transferable parameters for polytetrafluoroethylene (PTFE) compatible with the Assisted Model Building with Energy Refinement (AMBER) force field were developed by including many conformational states to improve accuracy. The Austin–Frisch–Petersson functional with dispersion hybrid density functional theory, advantageous for treating dispersion, was used to obtain quantum mechanical reference data. The restrained electrostatic potential method was used to compute the partial charges. The bonds, angles, and dihedral parameters were obtained via Paramfit software fitted to quantum mechanical data. The optimization of van der Waals parameters was obtained in the condensed phase through molecular dynamics simulations and the simplex method. These parameters were transferred to various molecular weights of PTFE assembly systems to calculate the density, radial distribution functions, power spectrum, and specific heat capacity. The highest percent error in density was 1.4% for the modeled PTFE ensembles. The calculated vibrational spectrum peaks closely matched experimental peaks with a maximum wavenumber deviation of 19 cm⁻¹. The highest percent error to specific heat capacity was 5%. These results represent a significant improvement over pre-existing potentials in the literature and provide parameters that can be used to model PTFE in many existing simulation codes.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"127 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141931518","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Curcuma longa is a popular plant around the world with various applications in food and medicinal aspects. An investigation has been conducted on the formulation of Ag/Cu nanocomposite by C. longa as a natural stabilizing agent, without the use of any toxic or harmful reagents. This bio-inspired approach is focused on applicative, facile, and green chemical research. The study also explored the potential of Ag/Cu nanocomposite to prevent dental bacteria growth and prevent adherence in vitro. The biomediated Ag/Cu@ turmeric NCs were characterized by advanced physicochemical techniques. The FE-SEM imaging has established that Ag/Cu@ turmeric has a semi-spherical shape (60.92 nm). The crystallinity of nanocomposite has been confirmed by the XRD technique. Subsequently, the biological activity of the Ag/Cu nanocomposite functionalized with biomolecules was examined. The concentration of 1,000 µg/mL showed the most effective minimum inhibitory concentrations (MICs) against Porphyromonas gingivalis and Streptococcus mutans (MIC = 16 µg/mL) during the investigation. The addition of Ag/Cu nanocomposite (MIC = 32 µg/mL) significantly hindered the S. mutans in vitro adherence. According to the findings of this research, Ag/Cu nanocomposite could potentially serve as an effective oral hygiene agent for managing periodontopathic and dental caries conditions.
{"title":"Biosynthesis of Ag/Cu nanocomposite mediated by Curcuma longa: Evaluation of its antibacterial properties against oral pathogens","authors":"Huanfang Yan, Li Wang, Yanfei Mu","doi":"10.1515/chem-2024-0059","DOIUrl":"https://doi.org/10.1515/chem-2024-0059","url":null,"abstract":"<jats:italic>Curcuma longa</jats:italic> is a popular plant around the world with various applications in food and medicinal aspects. An investigation has been conducted on the formulation of Ag/Cu nanocomposite by <jats:italic>C. longa</jats:italic> as a natural stabilizing agent, without the use of any toxic or harmful reagents. This bio-inspired approach is focused on applicative, facile, and green chemical research. The study also explored the potential of Ag/Cu nanocomposite to prevent dental bacteria growth and prevent adherence <jats:italic>in vitro</jats:italic>. The biomediated Ag/Cu@ turmeric NCs were characterized by advanced physicochemical techniques. The FE-SEM imaging has established that Ag/Cu@ turmeric has a semi-spherical shape (60.92 nm). The crystallinity of nanocomposite has been confirmed by the XRD technique. Subsequently, the biological activity of the Ag/Cu nanocomposite functionalized with biomolecules was examined. The concentration of 1,000 µg/mL showed the most effective minimum inhibitory concentrations (MICs) against <jats:italic>Porphyromonas gingivalis</jats:italic> and <jats:italic>Streptococcus mutans</jats:italic> (MIC = 16 µg/mL) during the investigation. The addition of Ag/Cu nanocomposite (MIC = 32 µg/mL) significantly hindered the <jats:italic>S. mutans in vitro</jats:italic> adherence. According to the findings of this research, Ag/Cu nanocomposite could potentially serve as an effective oral hygiene agent for managing periodontopathic and dental caries conditions.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"128 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141931519","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ehab M. Elzayat, Abdelrahman Y. Sherif, Ahmad Abdul-Wahhab Shahba, Mohsin Kazi, Mohammed Alyahya, Hany W. Darwish
The identification of degradation products of therapeutic molecules in pharmaceutical formulations has gained significant attention due to their potential impact on patient safety. Ramipril (RP), an antihypertensive agent, was incorporated into a self-nanoemulsifying drug delivery system (SNEDDS), which greatly enhanced its bioavailability. However, none of the previous studies have investigated the toxicological effects of these degradation products that may form during storage. Moreover, a bioactive SNEDDS containing black cumin oil (BCO) and its bioactive ingredient, thymoquinone (TQ), was used to further enhance the therapeutic activity of RP. To assess the stability of the proposed formulation, a validated ultrahigh-performance liquid chromatography (UPLC) method was developed to simultaneously measure the concentrations of RP and TQ. The formulation was subjected to accelerated stress conditions to facilitate drug degradation. The resulting degradation products were analyzed using mass spectroscopy (MS) to determine their molecular mass, and their chemical structures were in silico predicted using Zeneth Nexus software, while their toxicity was assessed using in silico Derek Nexus software. RP and TQ, along with their degradation products, were separated using an HSS T3 column at a flow rate of 0.25 mL/min. The detection wavelengths for RP and TQ were 210 and 254 nm, respectively. The developed UPLC method exhibited acceptable linearity for both RP and TQ, with correlation coefficient (r2) values exceeding 0.9995 and 0.9998, respectively. The method provided accurate, precise, and high-resolution analysis of both drugs and their degradation products within a short run time of less than 3.2 min. The toxicity and mutagenicity of two alkaline degradation products of RP were predicted using in silico software Derek Nexus (version 6.3). Several toxicity endpoints, including chromosomal damage, skin sensitization, and hepatotoxicity, were predicted. Overall, the developed method can be used to evaluate the stability and integrity of RP and TQ during the development of the proposed antihypertensive formulation.
由于药物制剂中治疗分子的降解产物可能对患者的安全产生影响，因此对这些降解产物的鉴定受到了极大的关注。雷米普利（Ramipril，RP）是一种抗高血压药物，将其纳入自纳米乳化给药系统（SNEDDS）后，大大提高了其生物利用度。然而，以往的研究都没有调查这些在储存过程中可能形成的降解产物的毒理学影响。此外，一种含有黑孜然油（BCO）及其生物活性成分胸腺醌（TQ）的生物活性 SNEDDS 被用来进一步提高 RP 的治疗活性。为评估拟议制剂的稳定性，开发了一种经过验证的超高效液相色谱（UPLC）方法，用于同时测量 RP 和 TQ 的浓度。将制剂置于加速应力条件下，以促进药物降解。利用质谱（MS）分析降解产物以确定其分子质量，并使用 Zeneth Nexus 软件对其化学结构进行了硅预测，同时使用 Derek Nexus 软件对其毒性进行了硅评估。使用 HSS T3 色谱柱以 0.25 mL/min 的流速分离 RP 和 TQ 及其降解产物。RP 和 TQ 的检测波长分别为 210 纳米和 254 纳米。所建立的超高效液相色谱法对RP和TQ具有良好的线性关系，相关系数（r 2）分别超过0.9995和0.9998。该方法可在3.2分钟内对两种药物及其降解产物进行准确、精确和高分辨率的分析。使用硅学软件 Derek Nexus（6.3 版）对 RP 的两种碱性降解产物的毒性和致突变性进行了预测。预测了几个毒性终点，包括染色体损伤、皮肤过敏和肝毒性。总之，所开发的方法可用于在开发拟议的降压制剂过程中评估 RP 和 TQ 的稳定性和完整性。
{"title":"Development and validation of a stability indicating UPLC-DAD method coupled with MS-TQD for ramipril and thymoquinone in bioactive SNEDDS with in silico toxicity analysis of ramipril degradation products","authors":"Ehab M. Elzayat, Abdelrahman Y. Sherif, Ahmad Abdul-Wahhab Shahba, Mohsin Kazi, Mohammed Alyahya, Hany W. Darwish","doi":"10.1515/chem-2024-0070","DOIUrl":"https://doi.org/10.1515/chem-2024-0070","url":null,"abstract":"The identification of degradation products of therapeutic molecules in pharmaceutical formulations has gained significant attention due to their potential impact on patient safety. Ramipril (RP), an antihypertensive agent, was incorporated into a self-nanoemulsifying drug delivery system (SNEDDS), which greatly enhanced its bioavailability. However, none of the previous studies have investigated the toxicological effects of these degradation products that may form during storage. Moreover, a bioactive SNEDDS containing black cumin oil (BCO) and its bioactive ingredient, thymoquinone (TQ), was used to further enhance the therapeutic activity of RP. To assess the stability of the proposed formulation, a validated ultrahigh-performance liquid chromatography (UPLC) method was developed to simultaneously measure the concentrations of RP and TQ. The formulation was subjected to accelerated stress conditions to facilitate drug degradation. The resulting degradation products were analyzed using mass spectroscopy (MS) to determine their molecular mass, and their chemical structures were <jats:italic>in silico</jats:italic> predicted using Zeneth Nexus software, while their toxicity was assessed using <jats:italic>in silico</jats:italic> Derek Nexus software. RP and TQ, along with their degradation products, were separated using an HSS T3 column at a flow rate of 0.25 mL/min. The detection wavelengths for RP and TQ were 210 and 254 nm, respectively. The developed UPLC method exhibited acceptable linearity for both RP and TQ, with correlation coefficient (<jats:italic>r</jats:italic> <jats:sup>2</jats:sup>) values exceeding 0.9995 and 0.9998, respectively. The method provided accurate, precise, and high-resolution analysis of both drugs and their degradation products within a short run time of less than 3.2 min. The toxicity and mutagenicity of two alkaline degradation products of RP were predicted using <jats:italic>in silico</jats:italic> software Derek Nexus (version 6.3). Several toxicity endpoints, including chromosomal damage, skin sensitization, and hepatotoxicity, were predicted. Overall, the developed method can be used to evaluate the stability and integrity of RP and TQ during the development of the proposed antihypertensive formulation.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"75 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141881365","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Heart failure (HF) is a syndrome of symptoms and signs caused by cardiac insufficiency and have become a serious global health problem. The aim of this study is to clarify the role and mechanism failure of MIR17HG. We established the in vitro HF model by using H2O2-treated AC-16 and HCM cells, and the reactive oxygen species (ROS) level and natriuretic peptide precursor B (NPPB) expression were also detected. The RNA expression of MIR17HG, miR-153-3p, SIRT1, and NPPB were detected by quantitative reverse transcription PCR while the SIRT1 and NPPB expression were detected by western blot. The binding relationship among MIR17HG, miR-153-3p, and SIRT1 were assessed by dual-luciferase reporter assay and RNA binding protein immunoprecipitation assay. Then, MIR17HG and SIRT1 were overexpressed by lentivirus transfection, and the influence of MIR17HG and SIRT1 on H2O2-induced apoptosis mediated by p53 were evaluated. The results show that MIR17HG and SIRT1 were significantly downregulated, while miR-153-3p was significantly upregulated in HF model. Overexpression of MIR17HG reduced miR-153-3p and alleviated HF, while knockdown of SIRT1 weakened the effects of MIR17HG, suggesting that SIRT1 was the direct target of MIR17HG/miR-153-3p axis. MIR17HG is significantly downregulated in HF model. Our research shows that MIR17HG protects cardiomyocytes from ROS-induced damage via the MIR17HG/miR-153-3p/SIRT1 axis, suggesting that MIR17HG and SIRT1 are potential therapeutic targets in HF.
{"title":"LncRNA MIR17HG alleviates heart failure via targeting MIR17HG/miR-153-3p/SIRT1 axis in in vitro model","authors":"Shuai Sun, Jianxin Weng, Yun Chen, Tingting Zheng, Yan Li, Jianfei Zhu, Yanjun Chen","doi":"10.1515/chem-2023-0146","DOIUrl":"https://doi.org/10.1515/chem-2023-0146","url":null,"abstract":"Heart failure (HF) is a syndrome of symptoms and signs caused by cardiac insufficiency and have become a serious global health problem. The aim of this study is to clarify the role and mechanism failure of MIR17HG. We established the <jats:italic>in vitro</jats:italic> HF model by using H<jats:sub>2</jats:sub>O<jats:sub>2</jats:sub>-treated AC-16 and HCM cells, and the reactive oxygen species (ROS) level and natriuretic peptide precursor B (NPPB) expression were also detected. The RNA expression of MIR17HG, miR-153-3p, SIRT1, and NPPB were detected by quantitative reverse transcription PCR while the SIRT1 and NPPB expression were detected by western blot. The binding relationship among MIR17HG, miR-153-3p, and SIRT1 were assessed by dual-luciferase reporter assay and RNA binding protein immunoprecipitation assay. Then, MIR17HG and SIRT1 were overexpressed by lentivirus transfection, and the influence of MIR17HG and SIRT1 on H<jats:sub>2</jats:sub>O<jats:sub>2</jats:sub>-induced apoptosis mediated by p53 were evaluated. The results show that MIR17HG and SIRT1 were significantly downregulated, while miR-153-3p was significantly upregulated in HF model. Overexpression of MIR17HG reduced miR-153-3p and alleviated HF, while knockdown of SIRT1 weakened the effects of MIR17HG, suggesting that SIRT1 was the direct target of MIR17HG/miR-153-3p axis. MIR17HG is significantly downregulated in HF model. Our research shows that MIR17HG protects cardiomyocytes from ROS-induced damage via the MIR17HG/miR-153-3p/SIRT1 axis, suggesting that MIR17HG and SIRT1 are potential therapeutic targets in HF.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"139 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141783151","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Tahreer M. ALRaddadi, Saleh O. Bahaffi, Lateefa A. Alkhateeb, Mohammad W. Sadaka
Boerhavia elegans L. (Nyctaginaceae) is a tropical plant widely distributed in the eastern part of Yemen, Oman, and many other countries. B. elegans is used in traditional medicine to treat inflammation, anemia, and urinary tract disorders. The seeds, called Alhydawan, are used as food additives to prepare porridge, one of the most popular foods in Yemen. The present study aims to analyze the bioactive constituents of the methanolic extract of B. elegans seeds after fractionation on silica gel column chromatography. The methanolic extract was subjected to column chromatography and eluted with a hexane and hexane diethyl ether mixture of different compositions. The eluted fractions were tested with thin-layer chromatography. The gas chromatography-mass spectrometry analysis of fractions indicated some compounds such as dodecane, 2,6,11-trimethyl, butylated hydroxytoluene, 2,6,10-trimethyltridecane, hexadecane,2,6,11,15-tetramethyl, nonadecane, 2-methyl, 7,9-di-tert-butyl-1-oxaspiro(4,5) deca-6,9-diene-2,8-dione, n-hexadecenoic acid, octadecanoic acid, bis(2-ethylhexyl) phthalate, 13-docosenamide, (Z)-, and phenol,2,4-bis(1,1-dimethyl ethyl) phosphite (3:1). Hence, B. elegans may have antimicrobial, anticancer, antioxidant, and antidiabetic activities due to the presence of secondary metabolites in the extract.
{"title":"Analysis of bioactive compounds present in Boerhavia elegans seeds by GC-MS","authors":"Tahreer M. ALRaddadi, Saleh O. Bahaffi, Lateefa A. Alkhateeb, Mohammad W. Sadaka","doi":"10.1515/chem-2024-0068","DOIUrl":"https://doi.org/10.1515/chem-2024-0068","url":null,"abstract":"<jats:italic>Boerhavia elegans</jats:italic> L. (Nyctaginaceae) is a tropical plant widely distributed in the eastern part of Yemen, Oman, and many other countries. <jats:italic>B. elegans</jats:italic> is used in traditional medicine to treat inflammation, anemia, and urinary tract disorders. The seeds, called Alhydawan, are used as food additives to prepare porridge, one of the most popular foods in Yemen. The present study aims to analyze the bioactive constituents of the methanolic extract of <jats:italic>B. elegans</jats:italic> seeds after fractionation on silica gel column chromatography. The methanolic extract was subjected to column chromatography and eluted with a hexane and hexane diethyl ether mixture of different compositions. The eluted fractions were tested with thin-layer chromatography. The gas chromatography-mass spectrometry analysis of fractions indicated some compounds such as dodecane, 2,6,11-trimethyl, butylated hydroxytoluene, 2,6,10-trimethyltridecane, hexadecane,2,6,11,15-tetramethyl, nonadecane, 2-methyl, 7,9-di-tert-butyl-1-oxaspiro(4,5) deca-6,9-diene-2,8-dione, <jats:italic>n</jats:italic>-hexadecenoic acid, octadecanoic acid, bis(2-ethylhexyl) phthalate, 13-docosenamide, (<jats:italic>Z</jats:italic>)-, and phenol,2,4-bis(1,1-dimethyl ethyl) phosphite (3:1). Hence, <jats:italic>B. elegans</jats:italic> may have antimicrobial, anticancer, antioxidant, and antidiabetic activities due to the presence of secondary metabolites in the extract.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"41 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141783155","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Meryem Tourabi, Asmae Baghouz, Khaoula Faiz, Asmae El Ghouizi, Mohamed Chebaibi, Latifa Zbadi, Najoua Soulo, Samir Ibenmoussa, Ahmad Mohammad Salamatullah, Musaab Dauelbait, Mohammed Bourhia, Badiaa Lyoussi, Elhoussine Derwich
The purpose of the current study is to assess the chemical profile, antioxidant, antimicrobial, and insecticide efficacy of essential oil derived from the leaf of Moroccan Mentha aquatica L. (MA-EO) using in vitro and in silico analysis. Using GC-MS/MS analysis, 18 components of MA-EO were identified, including linalool (42.42%), α-elemol (10.45%), α-terpineol (8.07%), linalyl acetate (7.37%), and caryophyllene (4.05%). Additionally, MA-EO has a strong antioxidant capacity with IC50 values of 0.64 ± 0.01 µg/mL using the DPPH assay and 0.167 ± 0.13 µg/mL using the ABTS test. Total antioxidant capacity activities were found to be 188.21 ± 0.31 mg EAA/g, while RP activities were 1.95 ± 0.023. The powerful antibacterial properties of MA-EO were proven to be effective against Escherichia coli and Candida albicans. MA-EO showed insecticidal potential using the fumigation experiment, with an LC50 of 3.33 μL/L in the air after 24 h of exposure. At a dose of 20 µL/mL, MA-EO reduced fertility, fecundity, and emergence of adult C. maculatus. MA-EO had 95% mortality at the same dosage. In silico analysis revealed that the antioxidant activity of MA-EO is linked to γ-eudesmol, while its antibacterial efficacy is associated with phenol, 2,4-di-tert-butyl-, and its antifungal capacity with phenol, 2,4-di-tert-butyl-. MA-EO demonstrates potent bactericidal, fungicidal, and bioinsecticide properties, making it effective for controlling bacteria, fungi, and insect pests in stored grains.
{"title":"Unveiling the molecular composition and biological properties of essential oil derived from the leaves of wild Mentha aquatica L.: A comprehensive in vitro and in silico exploration","authors":"Meryem Tourabi, Asmae Baghouz, Khaoula Faiz, Asmae El Ghouizi, Mohamed Chebaibi, Latifa Zbadi, Najoua Soulo, Samir Ibenmoussa, Ahmad Mohammad Salamatullah, Musaab Dauelbait, Mohammed Bourhia, Badiaa Lyoussi, Elhoussine Derwich","doi":"10.1515/chem-2024-0057","DOIUrl":"https://doi.org/10.1515/chem-2024-0057","url":null,"abstract":"The purpose of the current study is to assess the chemical profile, antioxidant, antimicrobial, and insecticide efficacy of essential oil derived from the leaf of Moroccan <jats:italic>Mentha aquatica</jats:italic> L. (MA-EO) using <jats:italic>in vitro</jats:italic> and <jats:italic>in silico</jats:italic> analysis. Using GC-MS/MS analysis, 18 components of MA-EO were identified, including linalool (42.42%), α-elemol (10.45%), α-terpineol (8.07%), linalyl acetate (7.37%), and caryophyllene (4.05%). Additionally, MA-EO has a strong antioxidant capacity with IC<jats:sub>50</jats:sub> values of 0.64 ± 0.01 µg/mL using the DPPH assay and 0.167 ± 0.13 µg/mL using the ABTS test. Total antioxidant capacity activities were found to be 188.21 ± 0.31 mg EAA/g, while RP activities were 1.95 ± 0.023. The powerful antibacterial properties of MA-EO were proven to be effective against <jats:italic>Escherichia coli</jats:italic> and <jats:italic>Candida albicans</jats:italic>. MA-EO showed insecticidal potential using the fumigation experiment, with an LC<jats:sub>50</jats:sub> of 3.33 μL/L in the air after 24 h of exposure. At a dose of 20 µL/mL, MA-EO reduced fertility, fecundity, and emergence of adult <jats:italic>C. maculatus</jats:italic>. MA-EO had 95% mortality at the same dosage. <jats:italic>In silico</jats:italic> analysis revealed that the antioxidant activity of MA-EO is linked to γ-eudesmol, while its antibacterial efficacy is associated with phenol, 2,4-di-tert-butyl-, and its antifungal capacity with phenol, 2,4-di-tert-butyl-. MA-EO demonstrates potent bactericidal, fungicidal, and bioinsecticide properties, making it effective for controlling bacteria, fungi, and insect pests in stored grains.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"60 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141783152","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Rashed N. Herqash, Abdullah R. Alanzi, Syed Rizwan Ahamad, Md. Tabish Rehman, Mohammed S. Alharbi, Sami A. Alsufyani, Abdullah A. Al-Mishari, Ali S. Alqahtani
This study aimed to comprehensively assess the phytochemical composition, employing gas chromatography–mass spectrometry (GC–MS) and reverse-phase high-performance liquid chromatography (RP-HPLC) analyses, molecular docking, ADMET analysis, and antioxidant activity evaluation, of three Solanum species (Solanum forsskalii [SF], Solanum villosum [SV], and Solanum incanum [SI]) from the diverse flora of Saudi Arabia. Two solvents, hydro-methanolic (HME) and hydro-acetonic extract, were utilized for extraction, finding HME more efficient, especially for SV. GC–MS analysis identified diverse compounds, with palmitic acid, linoleic acid, methyl palmitate, cis-13-octadecenoic acid, and oleic acid as the main constituents. RP-HPLC quantified 12 phenolic compounds, identifying chlorogenic acid, rutin, and p-coumaric acid as abundant. Antioxidant assays showed HME extracts to be more effective in both diphenyl 1-picrylhydrazyl and ABTS assays, with SV exhibiting the strongest antioxidant effect, followed by SF and SI. Pearson correlation analysis indicated a positive correlation between phenolic content and antioxidant activity (r = 0.6067–0.8927). Molecular docking simulations demonstrated robust binding energies between predominant compounds and Cyt-c, underscoring their potential as effective antioxidants. ADMET analysis showcased varied profiles, suggesting promising pharmaceutical prospects. This study explores the phytochemical profiles of these Solanum species, emphasizing their strong antioxidant capacity as natural sources of phenolic compounds, advancing our understanding of their promising medicinal applicability.
{"title":"Exploring the phytochemical profile and antioxidant evaluation: Molecular docking and ADMET analysis of main compounds from three Solanum species in Saudi Arabia","authors":"Rashed N. Herqash, Abdullah R. Alanzi, Syed Rizwan Ahamad, Md. Tabish Rehman, Mohammed S. Alharbi, Sami A. Alsufyani, Abdullah A. Al-Mishari, Ali S. Alqahtani","doi":"10.1515/chem-2024-0063","DOIUrl":"https://doi.org/10.1515/chem-2024-0063","url":null,"abstract":"This study aimed to comprehensively assess the phytochemical composition, employing gas chromatography–mass spectrometry (GC–MS) and reverse-phase high-performance liquid chromatography (RP-HPLC) analyses, molecular docking, ADMET analysis, and antioxidant activity evaluation, of three <jats:italic>Solanum</jats:italic> species (<jats:italic>Solanum forsskalii</jats:italic> [SF], <jats:italic>Solanum villosum</jats:italic> [SV], and <jats:italic>Solanum incanum</jats:italic> [SI]) from the diverse flora of Saudi Arabia. Two solvents, hydro-methanolic (HME) and hydro-acetonic extract, were utilized for extraction, finding HME more efficient, especially for SV. GC–MS analysis identified diverse compounds, with palmitic acid, linoleic acid, methyl palmitate, <jats:italic>cis</jats:italic>-13-octadecenoic acid, and oleic acid as the main constituents. RP-HPLC quantified 12 phenolic compounds, identifying chlorogenic acid, rutin, and <jats:italic>p</jats:italic>-coumaric acid as abundant. Antioxidant assays showed HME extracts to be more effective in both diphenyl 1-picrylhydrazyl and ABTS assays, with SV exhibiting the strongest antioxidant effect, followed by SF and SI. Pearson correlation analysis indicated a positive correlation between phenolic content and antioxidant activity (<jats:italic>r</jats:italic> = 0.6067–0.8927). Molecular docking simulations demonstrated robust binding energies between predominant compounds and Cyt-c, underscoring their potential as effective antioxidants. ADMET analysis showcased varied profiles, suggesting promising pharmaceutical prospects. This study explores the phytochemical profiles of these <jats:italic>Solanum</jats:italic> species, emphasizing their strong antioxidant capacity as natural sources of phenolic compounds, advancing our understanding of their promising medicinal applicability.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"112 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141783153","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Farhan Siddique, Ossama Daoui, Monisa Ayoub, Souad Elkhattabi, Samir Chtita, Samina Afzal, Abrar Mohyuddin, Iram Kaukab, Syeda Abida Ejaz, Ahmad Mohammad Salamatullah, Samir Ibenmoussa, Gezahign Fentahun Wondmie, Mohammed Bourhia
Breast cancer is the biggest cause of death among women worldwide. Natural chemicals from medicinal plants offer promise for cancer therapy. This research screens 29 Dryopteris species plant-derived chemicals, mostly phloroglucinols, for breast cancer therapy potential. First, we used Gaussian09 and DFT/B3LYP/6-311+G(d, p) calculations to evaluate compound stability and reactivity. We conducted molecular docking experiments to identify drugs with high binding affinity for the PI3Kα protein’s active pocket. DJ1–DJ22 were found to be the most effective PI3Kα inhibitors, with energies ranging from −8.0 to −9.2 kJ/mol. From in silico pharmacokinetic and bioactivity screening, DJ3, DJ7, and DJ18 were identified as promising PI3Kα inhibitors. PI3Kα backbone stability was tested in a water model using molecular dynamics simulations employing DJ3, DJ7, DJ18, and Trastuzumab as a pharmacological reference. Synthesis of target-hit DJ3, DJ7, and DJ18 derivatives may lead to breast cancer drug-like molecules for related cancers. The work uses in silico methods to find natural phloroglucinols for breast cancer therapy, enabling new chemotherapeutic drugs.
{"title":"Identification and in silico screening of natural phloroglucinols as potential PI3Kα inhibitors: A computational approach for drug discovery","authors":"Farhan Siddique, Ossama Daoui, Monisa Ayoub, Souad Elkhattabi, Samir Chtita, Samina Afzal, Abrar Mohyuddin, Iram Kaukab, Syeda Abida Ejaz, Ahmad Mohammad Salamatullah, Samir Ibenmoussa, Gezahign Fentahun Wondmie, Mohammed Bourhia","doi":"10.1515/chem-2024-0064","DOIUrl":"https://doi.org/10.1515/chem-2024-0064","url":null,"abstract":"Breast cancer is the biggest cause of death among women worldwide. Natural chemicals from medicinal plants offer promise for cancer therapy. This research screens 29 <jats:italic>Dryopteris</jats:italic> species plant-derived chemicals, mostly phloroglucinols, for breast cancer therapy potential. First, we used Gaussian09 and DFT/B3LYP/6-311+G(d, p) calculations to evaluate compound stability and reactivity. We conducted molecular docking experiments to identify drugs with high binding affinity for the PI3Kα protein’s active pocket. DJ1–DJ22 were found to be the most effective PI3Kα inhibitors, with energies ranging from −8.0 to −9.2 kJ/mol. From <jats:italic>in silico</jats:italic> pharmacokinetic and bioactivity screening, DJ3, DJ7, and DJ18 were identified as promising PI3Kα inhibitors. PI3Kα backbone stability was tested in a water model using molecular dynamics simulations employing DJ3, DJ7, DJ18, and Trastuzumab as a pharmacological reference. Synthesis of target-hit DJ3, DJ7, and DJ18 derivatives may lead to breast cancer drug-like molecules for related cancers. The work uses <jats:italic>in silico</jats:italic> methods to find natural phloroglucinols for breast cancer therapy, enabling new chemotherapeutic drugs.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"44 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141744834","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A modern cardioprotective drug was created by utilizing zinc nanoparticles (ZnNPs) containing curcumin to address isoproterenol-induced myocardial infarction in mice, with a specific focus on the PPAR-γ/NF-κB pathway. During the in vivo study, mice were subjected to myocardial infarction by subcutaneously administering isoproterenol at a dosage of 40 mg/kg every 12 h for a total of three administrations. The mice were randomly divided into five groups: (I, II) isoproterenol + ZnNPs at different concentrations (10, 40 μg/mL) and time intervals, (III) isoproterenol alone, and (IV) control group. Various physicochemical methods, including FT-IR, field emission scanning electron microscopy, X-Ray diffraction analysis, fourier-transform infrared spectroscopy and energy dispersive X-ray spectroscopy, were utilized to analyze and characterize the ZnNPs. The real-time PCR and western blot methods were used to examine the PPAR-γ/NF-κB activation by lipopolysaccharide (LPS) and the subsequent cytokine release. This research focused on investigating the inflammatory responses and cell apoptosis in human coronary artery endothelial cells treated with LPS. After the therapy, cardiac function was checked using an electrocardiogram, along with biochemical and histochemical analysis. The introduction of ZnNPs leads to a decrease in the inflammatory conditions present in the hearts of mice suffering from myocardial infarction. The use of ZnNPs not only enhances ventricular wall infarction but also reduces mortality rates and suppresses levels of myocardial injury markers. The usual ST segment depression observed in mice with myocardial infarction is markedly reduced when treated with ZnNPs. The mice with myocardial infarction in the pre + post-isoproterenol group seemed to experience more pronounced cardioprotective effects from the treatment with ZnNPs compared to those in the post-isoproterenol group. In an in vitro experiment, the use of ZnNPs resulted in a significant reduction in cell death and inhibition of inflammation cytokine expression. The gene expression normalization for PPAR-γ/NF-κB/IκB-α/IKKα/β and the phosphorylation of PPAR-γ could potentially be associated with the beneficial effects of ZnNPs. The rise in inflammatory responses was effectively prevented. The results of this study indicate that ZnNPs have cardioprotective efficacies on isoproterenol-induced myocardial infarction. This positive impact could be linked to the PPAR-γ activation and the NF-κB signaling inhibition.
{"title":"Curcumin conjugated zinc nanoparticles for the treatment of myocardial infarction","authors":"Lijuan Tan","doi":"10.1515/chem-2024-0051","DOIUrl":"https://doi.org/10.1515/chem-2024-0051","url":null,"abstract":"A modern cardioprotective drug was created by utilizing zinc nanoparticles (ZnNPs) containing curcumin to address isoproterenol-induced myocardial infarction in mice, with a specific focus on the PPAR-γ/NF-κB pathway. During the <jats:italic>in vivo</jats:italic> study, mice were subjected to myocardial infarction by subcutaneously administering isoproterenol at a dosage of 40 mg/kg every 12 h for a total of three administrations. The mice were randomly divided into five groups: (I, II) isoproterenol + ZnNPs at different concentrations (10, 40 μg/mL) and time intervals, (III) isoproterenol alone, and (IV) control group. Various physicochemical methods, including FT-IR, field emission scanning electron microscopy, X-Ray diffraction analysis, fourier-transform infrared spectroscopy and energy dispersive X-ray spectroscopy, were utilized to analyze and characterize the ZnNPs. The real-time PCR and western blot methods were used to examine the PPAR-γ/NF-κB activation by lipopolysaccharide (LPS) and the subsequent cytokine release. This research focused on investigating the inflammatory responses and cell apoptosis in human coronary artery endothelial cells treated with LPS. After the therapy, cardiac function was checked using an electrocardiogram, along with biochemical and histochemical analysis. The introduction of ZnNPs leads to a decrease in the inflammatory conditions present in the hearts of mice suffering from myocardial infarction. The use of ZnNPs not only enhances ventricular wall infarction but also reduces mortality rates and suppresses levels of myocardial injury markers. The usual ST segment depression observed in mice with myocardial infarction is markedly reduced when treated with ZnNPs. The mice with myocardial infarction in the pre + post-isoproterenol group seemed to experience more pronounced cardioprotective effects from the treatment with ZnNPs compared to those in the post-isoproterenol group. In an <jats:italic>in vitro</jats:italic> experiment, the use of ZnNPs resulted in a significant reduction in cell death and inhibition of inflammation cytokine expression. The gene expression normalization for PPAR-γ/NF-κB/IκB-α/IKKα/β and the phosphorylation of PPAR-γ could potentially be associated with the beneficial effects of ZnNPs. The rise in inflammatory responses was effectively prevented. The results of this study indicate that ZnNPs have cardioprotective efficacies on isoproterenol-induced myocardial infarction. This positive impact could be linked to the PPAR-γ activation and the NF-κB signaling inhibition.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"71 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141744833","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Zhongyang Xu, Ningyu Xu, Tingcui Zhang, Jing Wang, Xiaoqi Wang
We developed a contemporary cardioprotective medication using silver nanoparticles (AgNPs) loaded with Spinacia oleracea to treat isoproterenol (ISO)-induced myocardial infarction in mice, focusing on the PPAR-γ/NF-κB pathway. The physicochemical techniques, such as Fourier-transform infrared spectroscopy, field emission scanning electron microscopy, ultraviolet–visible spectroscopy, and energy dispersive X-ray analysis, were employed to characterize the AgNPs. In the in vivo experiment, myocardial infarction was induced in mice by administering ISO subcutaneously at a dose of 40 mg/kg every 12 h for a total of three times. The mice were divided into five groups in a random manner: (1 and 2) ISO + AgNPs at varying doses (10 and 20 μg/mL) and time points; (3) ISO; and (4) control. Following the treatment, cardiac function was assessed through electrocardiogram, as well as biochemical and histochemical analyses. In the study, we examined the inflammatory reactions and cell death in human coronary artery endothelial cells exposed to lipopolysaccharide (LPS). The PPAR-γ/NF-κB activation by LPS and the resulting cytokine production were checked using real-time PCR and western blot techniques. The typical ST segment depression in myocardial infarction mice is significantly inhibited by the administration of AgNPs. Additionally, the treatment with AgNPs leads to a significant improvement in ventricular wall infarction, a decrease in mortality rate, and inhibition of myocardial injury marker levels. Furthermore, the application of AgNPs resulted in a decrease in the inflammatory environment within the hearts of mice with myocardial infarction. This effectively prevented the increase in TNF-α, IL-1β, and IL-6. The gene expression normalization of PPAR-γ/NF-κB/IκB-α/IKKα/β and PPAR-γ phosphorylation could potentially be linked to the advantageous impacts of AgNPs. In the context of an in vitro experiment, the administration of AgNPs demonstrated a notable decrease in cell death and inflammation cytokines expression inhibition. The myocardial infarction mice in the pre + post-ISO group appear to experience more noticeable cardioprotective effects from the treatment with AgNPs than those in the post-ISO group. Our research findings demonstrate that AgNPs possess cardioprotective efficacies in ISO-induced myocardial infarction. This beneficial effect may be attributed to the PPAR-γ activation and the NF-κB signaling inhibition. Consequently, our study presents a novel remedial approach for myocardial infarction treatment in clinical settings.
{"title":"Cardioprotective effects of nanoparticles green formulated by Spinacia oleracea extract on isoproterenol-induced myocardial infarction in mice by the determination of PPAR-γ/NF-κB pathway","authors":"Zhongyang Xu, Ningyu Xu, Tingcui Zhang, Jing Wang, Xiaoqi Wang","doi":"10.1515/chem-2024-0058","DOIUrl":"https://doi.org/10.1515/chem-2024-0058","url":null,"abstract":"We developed a contemporary cardioprotective medication using silver nanoparticles (AgNPs) loaded with <jats:italic>Spinacia oleracea</jats:italic> to treat isoproterenol (ISO)-induced myocardial infarction in mice, focusing on the PPAR-γ/NF-κB pathway. The physicochemical techniques, such as Fourier-transform infrared spectroscopy, field emission scanning electron microscopy, ultraviolet–visible spectroscopy, and energy dispersive X-ray analysis, were employed to characterize the AgNPs. In the <jats:italic>in vivo</jats:italic> experiment, myocardial infarction was induced in mice by administering ISO subcutaneously at a dose of 40 mg/kg every 12 h for a total of three times. The mice were divided into five groups in a random manner: (1 and 2) ISO + AgNPs at varying doses (10 and 20 μg/mL) and time points; (3) ISO; and (4) control. Following the treatment, cardiac function was assessed through electrocardiogram, as well as biochemical and histochemical analyses. In the study, we examined the inflammatory reactions and cell death in human coronary artery endothelial cells exposed to lipopolysaccharide (LPS). The PPAR-γ/NF-κB activation by LPS and the resulting cytokine production were checked using real-time PCR and western blot techniques. The typical ST segment depression in myocardial infarction mice is significantly inhibited by the administration of AgNPs. Additionally, the treatment with AgNPs leads to a significant improvement in ventricular wall infarction, a decrease in mortality rate, and inhibition of myocardial injury marker levels. Furthermore, the application of AgNPs resulted in a decrease in the inflammatory environment within the hearts of mice with myocardial infarction. This effectively prevented the increase in TNF-α, IL-1β, and IL-6. The gene expression normalization of PPAR-γ/NF-κB/IκB-α/IKKα/β and PPAR-γ phosphorylation could potentially be linked to the advantageous impacts of AgNPs. In the context of an <jats:italic>in vitro</jats:italic> experiment, the administration of AgNPs demonstrated a notable decrease in cell death and inflammation cytokines expression inhibition. The myocardial infarction mice in the pre + post-ISO group appear to experience more noticeable cardioprotective effects from the treatment with AgNPs than those in the post-ISO group. Our research findings demonstrate that AgNPs possess cardioprotective efficacies in ISO-induced myocardial infarction. This beneficial effect may be attributed to the PPAR-γ activation and the NF-κB signaling inhibition. Consequently, our study presents a novel remedial approach for myocardial infarction treatment in clinical settings.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"36 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141744835","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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