Reda EL-Mernissi, Marwa Alaqarbeh, Ayoub Khaldan, Mohammed Kara, Omkulthom Al kamaly, Anwar M. Alnakhli, Tahar Lakhlifi, Abdelouahid Sbai, Mohammed Aziz Ajana, Mohammed Bouachrine
Breast cancer is the most common illness among women, accounting for 25% of all diagnoses, as stated by the American Cancer Society. Current research focuses on 43 compounds of styrylquinoline derivatives as potential inhibitors of tubulin to design a new drug that could potentially be effective against breast cancer cells in humans. The target compounds were subjected to a three-dimensional quantitative structure-activity relationship/comparative molecular similarity indices analysis (CoMSIA) approach, where CoMSIA models were used; the best results obtained are (Q2 = 0.84, R2 = 0.97, rext2{r}_{text{ext}}^{2} = 0.91), H-bond acceptor field was discovered to be important for increasing inhibitory activity by examining the contour maps (54%), and it plays a key role in the prediction of anticancer activity. Based on the contour maps of the CoMSIA models, we obtained information that allows us to propose four new molecules with higher cancer inhibitory than the 43 compounds found in the literature. The molecular docking was applied to determine the likely types of binding between the tubulin protein (PDB ID: 4O2B) and the proposed compounds, and the results show that M1 has a higher total score of 6.53 and two interactions with important conventional hydrogen bond type, followed by compound M2 with a total score of 5.74. Furthermore, the designed molecules showed better pharmacokinetic properties based on absorption, distribution, metabolism, excretion, and toxicity properties. Molecular dynamics simulations at 100 ns were conducted to confirm the binding stability of the selected ligands (M1 and M2) with tubulin protein. The simulation parameters used in the current study are root mean square deviation, root mean square fluctuation, H-bond, Rg, solvent accessible surface area, and binding energy. As a result, the designed compounds (ligands M1 and M2) have shown noteworthy potential as a drug candidate for experimental in vivo and in vitro testing due to their potential inhibition of breast cancer. Finally, the study of retrosynthesis in this work facilitates the synthesis of drug candidates.
{"title":"3D-QSAR, molecular docking, ADMET, simulation dynamic, and retrosynthesis studies on new styrylquinolines derivatives against breast cancer","authors":"Reda EL-Mernissi, Marwa Alaqarbeh, Ayoub Khaldan, Mohammed Kara, Omkulthom Al kamaly, Anwar M. Alnakhli, Tahar Lakhlifi, Abdelouahid Sbai, Mohammed Aziz Ajana, Mohammed Bouachrine","doi":"10.1515/chem-2024-0041","DOIUrl":"https://doi.org/10.1515/chem-2024-0041","url":null,"abstract":"Breast cancer is the most common illness among women, accounting for 25% of all diagnoses, as stated by the American Cancer Society. Current research focuses on 43 compounds of styrylquinoline derivatives as potential inhibitors of tubulin to design a new drug that could potentially be effective against breast cancer cells in humans. The target compounds were subjected to a three-dimensional quantitative structure-activity relationship/comparative molecular similarity indices analysis (CoMSIA) approach, where CoMSIA models were used; the best results obtained are (<jats:italic>Q</jats:italic> <jats:sup>2</jats:sup> = 0.84, <jats:italic>R</jats:italic> <jats:sup>2</jats:sup> = 0.97, <jats:inline-formula> <jats:alternatives> <jats:inline-graphic xmlns:xlink=\"http://www.w3.org/1999/xlink\" xlink:href=\"graphic/j_chem-2024-0041_eq_001.png\"/> <m:math xmlns:m=\"http://www.w3.org/1998/Math/MathML\"> <m:msubsup> <m:mrow> <m:mi>r</m:mi> </m:mrow> <m:mrow> <m:mtext>ext</m:mtext> </m:mrow> <m:mrow> <m:mn>2</m:mn> </m:mrow> </m:msubsup> </m:math> <jats:tex-math>{r}_{text{ext}}^{2}</jats:tex-math> </jats:alternatives> </jats:inline-formula> = 0.91), H-bond acceptor field was discovered to be important for increasing inhibitory activity by examining the contour maps (54%), and it plays a key role in the prediction of anticancer activity. Based on the contour maps of the CoMSIA models, we obtained information that allows us to propose four new molecules with higher cancer inhibitory than the 43 compounds found in the literature. The molecular docking was applied to determine the likely types of binding between the tubulin protein (PDB ID: 4O2B) and the proposed compounds, and the results show that M1 has a higher total score of 6.53 and two interactions with important conventional hydrogen bond type, followed by compound M2 with a total score of 5.74. Furthermore, the designed molecules showed better pharmacokinetic properties based on absorption, distribution, metabolism, excretion, and toxicity properties. Molecular dynamics simulations at 100 ns were conducted to confirm the binding stability of the selected ligands (M1 and M2) with tubulin protein. The simulation parameters used in the current study are root mean square deviation, root mean square fluctuation, H-bond, Rg, solvent accessible surface area, and binding energy. As a result, the designed compounds (ligands M1 and M2) have shown noteworthy potential as a drug candidate for experimental <jats:italic>in vivo</jats:italic> and <jats:italic>in vitro</jats:italic> testing due to their potential inhibition of breast cancer. Finally, the study of retrosynthesis in this work facilitates the synthesis of drug candidates.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"27 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141504950","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}
Farah Aabouch, Badr Satrani, Mouna Ameggouz, Ismail Ettaleb, Amine Assouguem, Mohammed Kara, Riaz Ullah, Ahmed Bari, Sawinder Kaur, Mohamed Ghanmi, Abdellah Farah, Mohamed Ouajdi, Saoussan Annemer, Jamila Dahmani
Natural substances extracted from plants have been increasingly studied and recognized, recently. Essential oils (EOs), for example, possess antioxidant and antibacterial properties, enabling their application across different sectors like agro-food, pharmaceuticals, and cosmetics. In Morocco, exceptional plant diversity, mirroring the diversity of ecosystems, has not yet revealed all its secrets. Therefore, the aim of this study is to determine the chemical composition and evaluate the antibacterial and antioxidant activities of EOs from Thymus zygis L. ssp. gracilis and Eucalyptus camaldulensis Dehnh. collected in the El Hoceima and Mamora regions, respectively. The EOs were extracted by hydrodistillation employing a Clevenger-type apparatus. Gas chromatography/mass spectrometry (GC/MS) analyses identified 54 constituents representing 92.65% of the total for T. zygis and 55 components representing 99.60% for E. camaldulensis. The primary components found in the EO of T. zygis are δ-terpineol (27.64%), followed by δ-3-carene (15.7%), thymol (14.17%), and dehydrolinalool (4.99%). The main compounds in E. camaldulensis EO are 1,8-cineole (43.61%), γ-terpinene (11.71%), α-terpineol (10.58%), and p-cymene (4.93%). The antioxidant properties of these oils were investigated by utilization of the 2,2-diphenyl-1-picrylhydrazyl method and the ferric reducing antioxidant power (FRAP) test. The antibacterial activity was assessed against two Gram-positive bacteria (Staphylococcus aureus and Bacillus subtilis) and two Gram-negative bacteria (Micrococcus luteus and Escherichia coli). Both EOs showed significant antioxidant activity but were less effective than reference antioxidants quercetin and catechin. Antibacterial studies demonstrated strong activity of T. zygis and E. camaldulensis EOs against the studied bacteria, as well as good inhibitory properties (minimum inhibitory concentration).
近来，从植物中提取的天然物质得到了越来越多的研究和认可。例如，精油（EOs）具有抗氧化和抗菌特性，可应用于农业食品、医药和化妆品等不同领域。在摩洛哥，与生态系统多样性相呼应的植物多样性异常丰富，但尚未揭示其全部秘密。因此，本研究旨在确定化学成分，并评估分别从胡塞马和马莫拉地区采集的百里香（Thymus zygis L. ssp.使用 Clevenger 型仪器通过水蒸馏法提取桉叶油。气相色谱/质谱（GC/MS）分析确定了 T.zygis 的 54 种成分，占总成分的 92.65%，E. camaldulensis 的 55 种成分，占总成分的 99.60%。在 T. zygis 的环氧乙烷中发现的主要成分是 δ-松油醇（27.64%），其次是 δ-3-蒈烯（15.7%）、百里酚（14.17%）和脱水芳樟醇（4.99%）。E. camaldulensis 环氧乙烷中的主要化合物是 1,8-蒎烯（43.61%）、γ-松油烯（11.71%）、α-松油醇（10.58%）和对伞花烯（4.93%）。利用 2,2-二苯基-1-苦基肼法和铁还原抗氧化能力（FRAP）测试，研究了这些油的抗氧化特性。对两种革兰氏阳性菌（金黄色葡萄球菌和枯草杆菌）和两种革兰氏阴性菌（黄微球菌和大肠杆菌）的抗菌活性进行了评估。这两种环氧乙烷都显示出明显的抗氧化活性，但效果不如参考抗氧化剂槲皮素和儿茶素。抗菌研究表明，T. zygis 和 E. camaldulensis 多元芳香烃对所研究的细菌具有很强的活性和良好的抑制特性（最低抑制浓度）。
{"title":"Wild Thymus zygis L. ssp. gracilis and Eucalyptus camaldulensis Dehnh.: Chemical composition, antioxidant and antibacterial activities of essential oils","authors":"Farah Aabouch, Badr Satrani, Mouna Ameggouz, Ismail Ettaleb, Amine Assouguem, Mohammed Kara, Riaz Ullah, Ahmed Bari, Sawinder Kaur, Mohamed Ghanmi, Abdellah Farah, Mohamed Ouajdi, Saoussan Annemer, Jamila Dahmani","doi":"10.1515/chem-2024-0050","DOIUrl":"https://doi.org/10.1515/chem-2024-0050","url":null,"abstract":"Natural substances extracted from plants have been increasingly studied and recognized, recently. Essential oils (EOs), for example, possess antioxidant and antibacterial properties, enabling their application across different sectors like agro-food, pharmaceuticals, and cosmetics. In Morocco, exceptional plant diversity, mirroring the diversity of ecosystems, has not yet revealed all its secrets. Therefore, the aim of this study is to determine the chemical composition and evaluate the antibacterial and antioxidant activities of EOs from <jats:italic>Thymus zygis</jats:italic> L. ssp. <jats:italic>gracilis</jats:italic> and <jats:italic>Eucalyptus camaldulensis</jats:italic> Dehnh. collected in the El Hoceima and Mamora regions, respectively. The EOs were extracted by hydrodistillation employing a Clevenger-type apparatus. Gas chromatography/mass spectrometry (GC/MS) analyses identified 54 constituents representing 92.65% of the total for <jats:italic>T. zygis</jats:italic> and 55 components representing 99.60% for <jats:italic>E. camaldulensis</jats:italic>. The primary components found in the EO of <jats:italic>T. zygis</jats:italic> are δ-terpineol (27.64%), followed by δ-3-carene (15.7%), thymol (14.17%), and dehydrolinalool (4.99%). The main compounds in <jats:italic>E. camaldulensis</jats:italic> EO are 1,8-cineole (43.61%), γ-terpinene (11.71%), α-terpineol (10.58%), and <jats:italic>p</jats:italic>-cymene (4.93%). The antioxidant properties of these oils were investigated by utilization of the 2,2-diphenyl-1-picrylhydrazyl method and the ferric reducing antioxidant power (FRAP) test. The antibacterial activity was assessed against two Gram-positive bacteria (<jats:italic>Staphylococcus aureus</jats:italic> and <jats:italic>Bacillus subtilis</jats:italic>) and two Gram-negative bacteria (<jats:italic>Micrococcus luteus</jats:italic> and <jats:italic>Escherichia coli</jats:italic>). Both EOs showed significant antioxidant activity but were less effective than reference antioxidants quercetin and catechin. Antibacterial studies demonstrated strong activity of <jats:italic>T. zygis</jats:italic> and <jats:italic>E. camaldulensis</jats:italic> EOs against the studied bacteria, as well as good inhibitory properties (minimum inhibitory concentration).","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"106 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141504948","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}
Amina Bouhedda, Hocine Laouer, Nabila Souilah, Cansel Çakır, Nacéra Bouriah, Abdelghafar M. Abu-Elsaoud, Zeliha Selamoglu, Naoufel Ben Hamadi, Maryam M. Alomran, Sadin Özdemir, Mehmet Öztürk, Fehmi Boufahja, Hamdi Bendif
Geraniaceae are typically used as diuretic, anti-diarrhoeal, stomachic, and anti-hemorrhagic drugs. This study examined the phytochemicals and bioactivities in methanolic extract (ME) and petroleum ether extract (PEE) of the Erodium trifolium aerial part. Inductively coupled plasma mass spectrometry was used to assess the mineral profiles, high-performance liquid chromatography coupled with mass spectrometry (HPLC-MS) and high-performance liquid chromatography with diode-array detection (HPLC-DAD) were used to assess the phenolic content of ME, and gas chromatography-mass spectrometry (GC-MS) was used to assess the fatty acid and volatile composition of the PEEs. In addition, the bioactivities of extracts were evaluated by using the 1,1-diphenyl-2-picrylhydrazyl, ABTS, and cupric reducing antioxidant capacity assays, including enzyme inhibition against acetylcholinesterase (AChE), butyrylcholinesterase (BChE), α-amylase, α-glucosidase activities, and antibacterial properties. HPLC-MS identified eight compounds in ME: rutin, catechin, and caffeine were the major phenolic compounds detected. HPLC-DAD analysis showed that 11 compounds detected among epicatechin, catechin, chlorogenic acid, and gallic acid were predominant. GC-MS analysis revealed 30 fatty acids in PEE, with palmitic acid and oleic acid being predominant. The mineral content showed that Fe was the abundant microelement, and Ca and K were the abundant macroelements. The ME exhibited the highest activity compared to the PEE in all tests regarding antioxidant and antibacterial activities. Furthermore, all the extracts showed moderate inhibition against AChE, BChE, α-amylase, and α-glucosidase. In conclusion, E. trifolium may be employed to separate novel bioactive metabolites with potential pharmaceutical activities.
{"title":"Does Erodium trifolium (Cav.) Guitt exhibit medicinal properties? Response elements from phytochemical profiling, enzyme-inhibiting, and antioxidant and antimicrobial activities","authors":"Amina Bouhedda, Hocine Laouer, Nabila Souilah, Cansel Çakır, Nacéra Bouriah, Abdelghafar M. Abu-Elsaoud, Zeliha Selamoglu, Naoufel Ben Hamadi, Maryam M. Alomran, Sadin Özdemir, Mehmet Öztürk, Fehmi Boufahja, Hamdi Bendif","doi":"10.1515/chem-2024-0049","DOIUrl":"https://doi.org/10.1515/chem-2024-0049","url":null,"abstract":"Geraniaceae are typically used as diuretic, anti-diarrhoeal, stomachic, and anti-hemorrhagic drugs. This study examined the phytochemicals and bioactivities in methanolic extract (ME) and petroleum ether extract (PEE) of the <jats:italic>Erodium trifolium</jats:italic> aerial part. Inductively coupled plasma mass spectrometry was used to assess the mineral profiles, high-performance liquid chromatography coupled with mass spectrometry (HPLC-MS) and high-performance liquid chromatography with diode-array detection (HPLC-DAD) were used to assess the phenolic content of ME, and gas chromatography-mass spectrometry (GC-MS) was used to assess the fatty acid and volatile composition of the PEEs. In addition, the bioactivities of extracts were evaluated by using the 1,1-diphenyl-2-picrylhydrazyl, ABTS, and cupric reducing antioxidant capacity assays, including enzyme inhibition against acetylcholinesterase (AChE), butyrylcholinesterase (BChE), α-amylase, α-glucosidase activities, and antibacterial properties. HPLC-MS identified eight compounds in ME: rutin, catechin, and caffeine were the major phenolic compounds detected. HPLC-DAD analysis showed that 11 compounds detected among epicatechin, catechin, chlorogenic acid, and gallic acid were predominant. GC-MS analysis revealed 30 fatty acids in PEE, with palmitic acid and oleic acid being predominant. The mineral content showed that Fe was the abundant microelement, and Ca and K were the abundant macroelements. The ME exhibited the highest activity compared to the PEE in all tests regarding antioxidant and antibacterial activities. Furthermore, all the extracts showed moderate inhibition against AChE, BChE, α-amylase, and α-glucosidase. In conclusion, <jats:italic>E. trifolium</jats:italic> may be employed to separate novel bioactive metabolites with potential pharmaceutical activities.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"484 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141504949","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}
Haruna Isiyaku Umar, Zainab Ashimiyu-Abdusalam, Marwa Alaqarbeh, Wanche Ernest Magani, Omoboyede Victor, Rukayat Yetunde Omotosho-Sanni, Ridwan Opeyemi Bello, Yousef A. Bin Jardan, Samir Ibenmoussa, Mohammed Bourhia, Gezahign Fentahun Wondmie, Mohammed Bouachrine
Acute myeloid leukemia (AML) takes center stage as a highly prevalent and aggressive clonal disorder affecting hematological stem cells. FMS-like tyrosine kinase 3 (FLT3) mutations were prevalent in nearly 30% of the AML cases. However, efforts have led to the development of anti-mutant FLT3 drugs, such as midostaurin, gilteritinib, and quizartinib, to improve treatments. Currently, we are exploring the ability of compounds from anti-leukemic plants to be used in AML therapies, focusing on mutant FLT3 inhibition. Employing computational techniques such as drug-likeness assessment, molecular docking, pharmacokinetics properties profiling, molecular dynamics simulations (MDS), and free energy calculations, we identified 43 out of 57 compounds with oral drug potential. Notably, 7 out of 43 compounds, including flavopiridol, sanggenol Q, norwogonin, oblongixanthones A, oblongixanthones B, apigenin, and luteolin exhibited strong binding affinities ranging from −9.0 to −9.8 kcal/mol, surpassing the control drug gilteritinib (−6.3 kcal/mol). Notably, flavopiridol and norwogonin displayed highly favorable pharmacokinetics and low toxicity profiles. MDS confirmed the stability of their binding through parameters such as root mean square deviation, root mean square fluctuation, and radius of gyration (Rg) over 100 ns simulations. Flavopiridol and norwogonin emerge as promising candidates for the development of mutant FLT3 inhibitors. Therefore, experimental studies are warranted to validate their therapeutic potential.
{"title":"FMS-like tyrosine kinase 3 inhibitory potentials of some phytochemicals from anti-leukemic plants using computational chemical methodologies","authors":"Haruna Isiyaku Umar, Zainab Ashimiyu-Abdusalam, Marwa Alaqarbeh, Wanche Ernest Magani, Omoboyede Victor, Rukayat Yetunde Omotosho-Sanni, Ridwan Opeyemi Bello, Yousef A. Bin Jardan, Samir Ibenmoussa, Mohammed Bourhia, Gezahign Fentahun Wondmie, Mohammed Bouachrine","doi":"10.1515/chem-2024-0045","DOIUrl":"https://doi.org/10.1515/chem-2024-0045","url":null,"abstract":"Acute myeloid leukemia (AML) takes center stage as a highly prevalent and aggressive clonal disorder affecting hematological stem cells. FMS-like tyrosine kinase 3 (FLT3) mutations were prevalent in nearly 30% of the AML cases. However, efforts have led to the development of anti-mutant FLT3 drugs, such as midostaurin, gilteritinib, and quizartinib, to improve treatments. Currently, we are exploring the ability of compounds from anti-leukemic plants to be used in AML therapies, focusing on mutant FLT3 inhibition. Employing computational techniques such as drug-likeness assessment, molecular docking, pharmacokinetics properties profiling, molecular dynamics simulations (MDS), and free energy calculations, we identified 43 out of 57 compounds with oral drug potential. Notably, 7 out of 43 compounds, including flavopiridol, sanggenol Q, norwogonin, oblongixanthones A, oblongixanthones B, apigenin, and luteolin exhibited strong binding affinities ranging from −9.0 to −9.8 kcal/mol, surpassing the control drug gilteritinib (−6.3 kcal/mol). Notably, flavopiridol and norwogonin displayed highly favorable pharmacokinetics and low toxicity profiles. MDS confirmed the stability of their binding through parameters such as root mean square deviation, root mean square fluctuation, and radius of gyration (<jats:italic>R</jats:italic> <jats:sub>g</jats:sub>) over 100 ns simulations. Flavopiridol and norwogonin emerge as promising candidates for the development of mutant FLT3 inhibitors. Therefore, experimental studies are warranted to validate their therapeutic potential.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"9 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141504951","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}
Eman Aldosari, Mohamed Rabia, Hassan A. Ewais, Kenan Song
A one-pot synthesis approach was employed to create a composite nanorod structure (Mn2O3–MnO2–poly(m-methylaniline) or Mn2O3–MnO2–PmMA) on a polypyrrole (Ppy) film. Optoelectronic and solar cell thin film devices were constructed using n- and p-type layers of Mn2O3–MnO2–PmMA and Ppy, respectively. The optical characteristics of the n-layer, coupled with the morphological behavior of its nanorods, enhance optical absorbance efficiency, reducing the bandgap value to 2.48 eV. The behavior of the optoelectronic device is chiefly determined by the significantly higher current density (Jph) value of 0.017 mA/cm2 compared to the dark current density (Jo) value of 0.002 mA/cm2. Additionally, the linear dynamic range is 85 dB, and the noise ratio is 12%. The optimized values for the photosensitivity (R) and detectivity (D) at 340 nm are 0.22 mA W−1 and 0.47 × 10⁸ Jones, respectively. Even at 540 nm, these values decrease to 0.08 and 0.2 × 10⁸ Jones, respectively. For solar cell behavior, the short-circuit current (JSC) and open-circuit voltage (VOC) at 540 nm are determined, yielding values of 0.001 mA/cm2 and 0.98 V, respectively. The outstanding performance of this optoelectronic device, coupled with its solar cell behavior, positions the thin film material for a dual role in various industrial applications.
{"title":"One-pot synthesis of a network of Mn2O3–MnO2–poly(m-methylaniline) composite nanorods on a polypyrrole film presents a promising and efficient optoelectronic and solar cell device","authors":"Eman Aldosari, Mohamed Rabia, Hassan A. Ewais, Kenan Song","doi":"10.1515/chem-2024-0039","DOIUrl":"https://doi.org/10.1515/chem-2024-0039","url":null,"abstract":"A one-pot synthesis approach was employed to create a composite nanorod structure (Mn<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub>–MnO<jats:sub>2</jats:sub>–poly(<jats:italic>m</jats:italic>-methylaniline) or Mn<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub>–MnO<jats:sub>2</jats:sub>–P<jats:italic>m</jats:italic>MA) on a polypyrrole (Ppy) film. Optoelectronic and solar cell thin film devices were constructed using n- and p-type layers of Mn<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub>–MnO<jats:sub>2</jats:sub>–P<jats:italic>m</jats:italic>MA and Ppy, respectively. The optical characteristics of the n-layer, coupled with the morphological behavior of its nanorods, enhance optical absorbance efficiency, reducing the bandgap value to 2.48 eV. The behavior of the optoelectronic device is chiefly determined by the significantly higher current density (<jats:italic>J</jats:italic> <jats:sub>ph</jats:sub>) value of 0.017 mA/cm<jats:sup>2</jats:sup> compared to the dark current density (<jats:italic>J</jats:italic> <jats:sub>o</jats:sub>) value of 0.002 mA/cm<jats:sup>2</jats:sup>. Additionally, the linear dynamic range is 85 dB, and the noise ratio is 12%. The optimized values for the photosensitivity (<jats:italic>R</jats:italic>) and detectivity (<jats:italic>D</jats:italic>) at 340 nm are 0.22 mA W<jats:sup>−1</jats:sup> and 0.47 × 10⁸ Jones, respectively. Even at 540 nm, these values decrease to 0.08 and 0.2 × 10⁸ Jones, respectively. For solar cell behavior, the short-circuit current (<jats:italic>J</jats:italic> <jats:sub>SC</jats:sub>) and open-circuit voltage (<jats:italic>V</jats:italic> <jats:sub>OC</jats:sub>) at 540 nm are determined, yielding values of 0.001 mA/cm<jats:sup>2</jats:sup> and 0.98 V, respectively. The outstanding performance of this optoelectronic device, coupled with its solar cell behavior, positions the thin film material for a dual role in various industrial applications.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"104 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141190875","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}
Gokila Viswanathan, Ayyappan Solaiappan, Brindha Thirumalairaj, Umapathi Krishnamoorthy, Natrayan Lakshmaiya, Md Irfanul Haque Siddiqui, Mohd Asif Shah
Doped materials have received substantial attention due to their increased usefulness in photocatalytic applications. Within this context, the present study was dedicated to investigating the potential of the precipitation technique for producing La-doped tungsten oxide (WO3). To comprehensively characterize the synthesized La-doped WO3, scanning electron microscopy and X-ray diffraction were judiciously employed. The focal point of the investigation encompassed an examination of the impact of varying La concentrations on multiple fronts: the photocatalytic activities (PCAs), as well as any associated structural and morphological modifications. This holistic approach aimed to uncover the intricate relationship between La incorporation and the resulting properties of the WO3 matrix. Through the degradation of Malachite green dye within an aqueous medium, PCA of the La-doped WO3 samples was quantitatively evaluated. Remarkably, over 180 min under irradiation of visible light irradiation, the achieved levels of dye degradation were remarkable, amounting to 81.165, 83.11, and 83.85% for the respective samples. These findings firmly underscore the potential of La-doped WO3 as a proficient photocatalyst, particularly in color removal from wastewater. This study paves the way for enhanced wastewater treatment approaches by utilizing doped WO3 materials.
由于掺杂材料在光催化应用中的作用越来越大，因此受到了广泛关注。在此背景下，本研究致力于调查沉淀技术生产掺杂 La 的氧化钨（WO3）的潜力。为了全面描述合成的掺杂 La 的 WO3 的特性，研究人员采用了扫描电子显微镜和 X 射线衍射技术。调查的重点包括研究不同浓度的 La 对多个方面的影响：光催化活性 (PCA)，以及任何相关的结构和形态改变。这种综合方法旨在揭示掺入 La 与 WO3 基体所产生的特性之间错综复杂的关系。通过孔雀石绿染料在水介质中的降解，对掺入 La 的 WO3 样品的 PCA 进行了定量评估。值得注意的是，在可见光照射下，180 分钟内染料降解水平显著提高，各样品分别达到 81.165%、83.11% 和 83.85%。这些发现有力地证明了掺 La 的 WO3 作为高效光催化剂的潜力，尤其是在去除废水中的色素方面。这项研究为利用掺杂 WO3 材料改进废水处理方法铺平了道路。
{"title":"Improved photocatalytic properties of WO3 nanoparticles for Malachite green dye degradation under visible light irradiation: An effect of La doping","authors":"Gokila Viswanathan, Ayyappan Solaiappan, Brindha Thirumalairaj, Umapathi Krishnamoorthy, Natrayan Lakshmaiya, Md Irfanul Haque Siddiqui, Mohd Asif Shah","doi":"10.1515/chem-2024-0035","DOIUrl":"https://doi.org/10.1515/chem-2024-0035","url":null,"abstract":"Doped materials have received substantial attention due to their increased usefulness in photocatalytic applications. Within this context, the present study was dedicated to investigating the potential of the precipitation technique for producing La-doped tungsten oxide (WO<jats:sub>3</jats:sub>). To comprehensively characterize the synthesized La-doped WO<jats:sub>3</jats:sub>, scanning electron microscopy and X-ray diffraction were judiciously employed. The focal point of the investigation encompassed an examination of the impact of varying La concentrations on multiple fronts: the photocatalytic activities (PCAs), as well as any associated structural and morphological modifications. This holistic approach aimed to uncover the intricate relationship between La incorporation and the resulting properties of the WO<jats:sub>3</jats:sub> matrix. Through the degradation of Malachite green dye within an aqueous medium, PCA of the La-doped WO<jats:sub>3</jats:sub> samples was quantitatively evaluated. Remarkably, over 180 min under irradiation of visible light irradiation, the achieved levels of dye degradation were remarkable, amounting to 81.165, 83.11, and 83.85% for the respective samples. These findings firmly underscore the potential of La-doped WO<jats:sub>3</jats:sub> as a proficient photocatalyst, particularly in color removal from wastewater. This study paves the way for enhanced wastewater treatment approaches by utilizing doped WO<jats:sub>3</jats:sub> materials.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"3 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141198020","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}
Muhammad Naveed, Hamza Jamil, Tariq Aziz, Syeda Izma Makhdoom, Abid Sarwar, Jasra Nasbeeb, Yang Zhennai, Metab Alharbi
The purpose of this research was to examine the interaction between metabolites of Lactobacillus plantarum YW11, characterized through GC–mass spectra (MS) analysis, and the FN1 protein in cases of familial pulmonary fibrosis, found from hub genes analysis. GC–MS analysis was performed to identify metabolites in L. plantarum. Then, gene expression analysis and functional annotations were conducted to investigate the hub genes. A network of hub genes and transcription factors (TFs) was constructed, highlighting the significance of FN1 in the disease’s etiology. Molecular docking was employed to explore the interaction between the characterized metabolites and the FN1 protein. Toxicity analysis was also carried out. Thirty-two active compounds of L. plantarum YW11 were characterized by GC–MS. The gene expression analysis identified 295 differentially expressed genes, including 10 hub genes and 6 TFs, providing further support for the involvement of FN1 protein in the disease. The results of the molecular docking studies suggest the therapeutic potential of targeting FN1, with the best docking result observed for the interaction between FN1 and the 2,4-di-tert-butylphenol metabolite (energy of −6.9 kcal/mol). The toxicity analysis and molecular dynamic simulations support the suitability of 2,4-di-tert-butylphenol as a candidate for targeting FN1.
{"title":"GC–MS analysis of Lactobacillus plantarum YW11 metabolites and its computational analysis on familial pulmonary fibrosis hub genes","authors":"Muhammad Naveed, Hamza Jamil, Tariq Aziz, Syeda Izma Makhdoom, Abid Sarwar, Jasra Nasbeeb, Yang Zhennai, Metab Alharbi","doi":"10.1515/chem-2024-0019","DOIUrl":"https://doi.org/10.1515/chem-2024-0019","url":null,"abstract":"The purpose of this research was to examine the interaction between metabolites of <jats:italic>Lactobacillus plantarum</jats:italic> YW11, characterized through GC–mass spectra (MS) analysis, and the FN1 protein in cases of familial pulmonary fibrosis, found from hub genes analysis. GC–MS analysis was performed to identify metabolites in <jats:italic>L. plantarum</jats:italic>. Then, gene expression analysis and functional annotations were conducted to investigate the hub genes. A network of hub genes and transcription factors (TFs) was constructed, highlighting the significance of FN1 in the disease’s etiology. Molecular docking was employed to explore the interaction between the characterized metabolites and the FN1 protein. Toxicity analysis was also carried out. Thirty-two active compounds of <jats:italic>L. plantarum</jats:italic> YW11 were characterized by GC–MS. The gene expression analysis identified 295 differentially expressed genes, including 10 hub genes and 6 TFs, providing further support for the involvement of FN1 protein in the disease. The results of the molecular docking studies suggest the therapeutic potential of targeting FN1, with the best docking result observed for the interaction between FN1 and the 2,4-di-<jats:italic>tert</jats:italic>-butylphenol metabolite (energy of −6.9 kcal/mol). The toxicity analysis and molecular dynamic simulations support the suitability of 2,4-di-<jats:italic>tert</jats:italic>-butylphenol as a candidate for targeting FN1.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"20 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141165867","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}
Prostate cancer is a cancer prevalent form characterized by serious clinical symptoms. The discovery of a novel supplement or medication for prostate cancer within the realm of chemotherapeutic drugs holds significant value. Our research involved the synthesis of copper nanoparticles (CuNPs) infused with Pistacia khinjuk leaf extract to explore their potential anti-prostate cancer, cytotoxic, and antioxidant properties. The green-formulated CuNPs were characterized by TEM, UV-Vis spectrophotometry, FE-SEM, FTIR. The FE-SEM and TEM findings prove the spherical structure with a size of 10–70 nm. The DPPH assay was carried out to examine the effectiveness of antioxidants. CuNPs exhibited the ability to inhibit 50% of DPPH at 215 µg/mL. To assess the anti-prostate cancer properties of CuNPs, an MTT assay was performed on NCI-H660, DU 145, LNCaP clone FGC, and LNCaP clone FGC-Luc2 cells. CuNPs exhibited remarkable efficacy in inhibiting prostate cancer growth, while demonstrating negligible toxicity towards normal cells. The LNCaP clone FGC cell line displayed the most potent anti-prostate cancer effects of CuNPs. IC50 of CuNPs was 322, 365, 247, and 273 on NCI-H660, DU 145, LNCaP clone FGC, and LNCaP clone FGC-Luc2 prostate cancer cells. CuNPs containing Pistacia khinjuk were found to possess noteworthy anti-prostate carcinoma characteristics and presented excellent antioxidant potentials, as highlighted by this study.
{"title":"Green formulation of copper nanoparticles by Pistacia khinjuk leaf aqueous extract: Introducing a novel chemotherapeutic drug for the treatment of prostate cancer","authors":"Zhuoqun Wang, Ming Li, Qi Zhang, Lei Xu","doi":"10.1515/chem-2024-0034","DOIUrl":"https://doi.org/10.1515/chem-2024-0034","url":null,"abstract":"Prostate cancer is a cancer prevalent form characterized by serious clinical symptoms. The discovery of a novel supplement or medication for prostate cancer within the realm of chemotherapeutic drugs holds significant value. Our research involved the synthesis of copper nanoparticles (CuNPs) infused with <jats:italic>Pistacia khinjuk</jats:italic> leaf extract to explore their potential anti-prostate cancer, cytotoxic, and antioxidant properties. The green-formulated CuNPs were characterized by TEM, UV-Vis spectrophotometry, FE-SEM, FTIR. The FE-SEM and TEM findings prove the spherical structure with a size of 10–70 nm. The DPPH assay was carried out to examine the effectiveness of antioxidants. CuNPs exhibited the ability to inhibit 50% of DPPH at 215 µg/mL. To assess the anti-prostate cancer properties of CuNPs, an MTT assay was performed on NCI-H660, DU 145, LNCaP clone FGC, and LNCaP clone FGC-Luc2 cells. CuNPs exhibited remarkable efficacy in inhibiting prostate cancer growth, while demonstrating negligible toxicity towards normal cells. The LNCaP clone FGC cell line displayed the most potent anti-prostate cancer effects of CuNPs. IC<jats:sub>50</jats:sub> of CuNPs was 322, 365, 247, and 273 on NCI-H660, DU 145, LNCaP clone FGC, and LNCaP clone FGC-Luc2 prostate cancer cells. CuNPs containing <jats:italic>Pistacia khinjuk</jats:italic> were found to possess noteworthy anti-prostate carcinoma characteristics and presented excellent antioxidant potentials, as highlighted by this study.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"46 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141165863","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}
Biocorrosion, or microbiologically influenced corrosion, is a phenomenon where microorganisms deteriorate the metals. While corrosion is generally considered undesirable due to its negative impact on the integrity and lifespan of materials, the significance of biocorrosion is a major problem because it can cause material deterioration, financial losses, and environmental issues. Conventional corrosion protection techniques frequently use chemicals, which come with risks to human health and the environment. Biosurfactants are surface tension-reducing agents with a low molecular weight that attract many researchers and industrialists due to their excellent chemical properties and stability at extreme temperatures, pH, and under alkaline conditions. These compounds reduce the surface tension of liquids, leading to improved wetting and spreading on metal surfaces. This can help to create a more uniform and protective layer, preventing the accumulation of corrosive agents. This review explores different types of biosurfactants, which include lipopeptides, glycolipids, phospholipids, etc., and how they work to prevent corrosion. The investigation of biosurfactants in corrosion protection not only addresses environmental concerns but also holds promise for innovation in the development of efficient and long-lasting corrosion mitigation strategies for a variety of metal substrates, given the growing demand for green and sustainable technolo gies.
{"title":"Biosurfactants in biocorrosion and corrosion mitigation of metals: An overview","authors":"Dheenadhayalan Sivakumar, Rathinam Ramasamy, Yamuna Rangaiya Thiagarajan, Brindha Thirumalairaj, Umapathi Krishnamoorthy, Md Irfanul Haque Siddiqui, Natrayan Lakshmaiya, Abhinav Kumar, Mohd Asif Shah","doi":"10.1515/chem-2024-0036","DOIUrl":"https://doi.org/10.1515/chem-2024-0036","url":null,"abstract":"Biocorrosion, or microbiologically influenced corrosion, is a phenomenon where microorganisms deteriorate the metals. While corrosion is generally considered undesirable due to its negative impact on the integrity and lifespan of materials, the significance of biocorrosion is a major problem because it can cause material deterioration, financial losses, and environmental issues. Conventional corrosion protection techniques frequently use chemicals, which come with risks to human health and the environment. Biosurfactants are surface tension-reducing agents with a low molecular weight that attract many researchers and industrialists due to their excellent chemical properties and stability at extreme temperatures, pH, and under alkaline conditions. These compounds reduce the surface tension of liquids, leading to improved wetting and spreading on metal surfaces. This can help to create a more uniform and protective layer, preventing the accumulation of corrosive agents. This review explores different types of biosurfactants, which include lipopeptides, glycolipids, phospholipids, etc., and how they work to prevent corrosion. The investigation of biosurfactants in corrosion protection not only addresses environmental concerns but also holds promise for innovation in the development of efficient and long-lasting corrosion mitigation strategies for a variety of metal substrates, given the growing demand for green and sustainable technolo gies.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"17 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141165868","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}
Mohd Akbar Dar, Nasir A. Siddiqui, Showkat R. Mir, Seema Akbar, Ramzi A. Mothana, Mubashir H. Masoodi
The hypoglycaemic and hypolipidemic potential of ethanol extract of C. bursa-pastoris (ECbp) in streptozotocin (STZ)-provoked diabetic rats was evaluated, and compounds with their α-amylase and α-glucosidase inhibitory potential were isolated. Acute oral toxicity was evaluated in rats. Streptozotocin (STZ) (50 mg/kg body weight) was injected intraperitoneally into rats for diabetes induction. In diabetic rats, ECbp (0.2 g/kg b.w, p.o.) was administered orally for 21 days, and its outcome on blood glucose levels and body weight was observed on a weekly basis besides lipid profile. Compound isolation from ECbp was performed using column chromatography. Oral feeding of ECbp did not produce any toxic effects or death at a dose of 2,000 mg/kg body weight. A serum glucose reduction trend was observed in rats fed with glucose pre-treated with 200 mg/kg b.w. ECbp also appreciably (p < 0.001, p < 0.01, and p < 0.05) diminished raised blood glucose with decreased blood cholesterol levels and led to increased serum high-density lipoprotein levels in comparison to diabetic control rats. Body weight levels were considerably higher (p < 0.05) in diabetic rats treated with ECbp than in diabetic control rats. Isolation of two terpene derivatives (ECbp-1 and ECbp-2) was performed using ECbp, which exhibits significant α-amylase and α-glucosidase inhibition.
{"title":"Anti-diabetic activity-guided isolation of α-amylase and α-glucosidase inhibitory terpenes from Capsella bursa-pastoris Linn.","authors":"Mohd Akbar Dar, Nasir A. Siddiqui, Showkat R. Mir, Seema Akbar, Ramzi A. Mothana, Mubashir H. Masoodi","doi":"10.1515/chem-2024-0025","DOIUrl":"https://doi.org/10.1515/chem-2024-0025","url":null,"abstract":"The hypoglycaemic and hypolipidemic potential of ethanol extract of <jats:italic>C. bursa-pastoris</jats:italic> (ECbp) in streptozotocin (STZ)-provoked diabetic rats was evaluated, and compounds with their α-amylase and α-glucosidase inhibitory potential were isolated. Acute oral toxicity was evaluated in rats. Streptozotocin (STZ) (50 mg/kg body weight) was injected intraperitoneally into rats for diabetes induction. In diabetic rats, ECbp (0.2 g/kg b.w, p.o.) was administered orally for 21 days, and its outcome on blood glucose levels and body weight was observed on a weekly basis besides lipid profile. Compound isolation from ECbp was performed using column chromatography. Oral feeding of ECbp did not produce any toxic effects or death at a dose of 2,000 mg/kg body weight. A serum glucose reduction trend was observed in rats fed with glucose pre-treated with 200 mg/kg b.w. ECbp also appreciably (<jats:italic>p</jats:italic> < 0.001, <jats:italic>p</jats:italic> < 0.01, and <jats:italic>p</jats:italic> < 0.05) diminished raised blood glucose with decreased blood cholesterol levels and led to increased serum high-density lipoprotein levels in comparison to diabetic control rats. Body weight levels were considerably higher (<jats:italic>p</jats:italic> < 0.05) in diabetic rats treated with ECbp than in diabetic control rats. Isolation of two terpene derivatives (ECbp-1 and ECbp-2) was performed using ECbp, which exhibits significant α-amylase and α-glucosidase inhibition.","PeriodicalId":19520,"journal":{"name":"Open Chemistry","volume":"20 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141153965","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}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：