Antioxidants are developed to assist the immune system and overcome oxidative stress, break the auto-oxidative chain reaction, quench oxygen singlets (O2-), and inhibit peroxidase formation. The main objective of this study was to search for potent antioxidant supplements to protect our cells against diseases associated with oxidative stress. We chose four pyrano-[2,3-c]-pyrazole derivatives to test their antioxidant properties in vivo using "Tetrahymena spp" as a cellular model. Then, we measured the activity of some antioxidant and biochemical biomarkers such as CAT, SOD, GAPDH, SDH, Gr, and MDA. Also, the fragmentation of DNA has been investigated. The current study demonstrated that the three compounds (5a, b, and c) have potent antioxidant activity, characterized by increased activity of some antioxidant enzymes, inhibiting lipid peroxidation and DNA damage. These findings suggest for the first time that Pyrano-[2,3-c]-Pyrazoles is a promising source of synthetic antioxidants that could offer protection against H2O2-induced- stress and provide us with a new challenge to design a library of pharmaceutical compounds with high activity and low toxicity.
{"title":"Cryoprotective Effect of Pyrano-[2,3-C]-Pyrazoles on H2O2 Induced Damage in Tetrahymena thermophila","authors":"","doi":"10.33263/briac134.305","DOIUrl":"https://doi.org/10.33263/briac134.305","url":null,"abstract":"Antioxidants are developed to assist the immune system and overcome oxidative stress, break the auto-oxidative chain reaction, quench oxygen singlets (O2-), and inhibit peroxidase formation. The main objective of this study was to search for potent antioxidant supplements to protect our cells against diseases associated with oxidative stress. We chose four pyrano-[2,3-c]-pyrazole derivatives to test their antioxidant properties in vivo using \"Tetrahymena spp\" as a cellular model. Then, we measured the activity of some antioxidant and biochemical biomarkers such as CAT, SOD, GAPDH, SDH, Gr, and MDA. Also, the fragmentation of DNA has been investigated. The current study demonstrated that the three compounds (5a, b, and c) have potent antioxidant activity, characterized by increased activity of some antioxidant enzymes, inhibiting lipid peroxidation and DNA damage. These findings suggest for the first time that Pyrano-[2,3-c]-Pyrazoles is a promising source of synthetic antioxidants that could offer protection against H2O2-induced- stress and provide us with a new challenge to design a library of pharmaceutical compounds with high activity and low toxicity.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44913111","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Combined with various computational and theoretical approaches, computer-aided drug design (CADD) is one of the contemporary approaches to drug discovery. Furthermore, this study briefly assesses the literature on computer-assisted drug design (CADD) techniques used in drug discovery research. An environmentally friendly synthetic route was developed for the convenient Biginelli synthesis of 3,4-dihydropyridine-2-(1H)-ones/thiones when no solvents are involved in the reaction using aromatic derivatives, urea/thiourea, and ethyl/methyl acetoacetate as catalysts in combination with camphor sulfonic acid (CSA). All reactions proceeded rapidly, and good product yields were obtained. Green synthesis in this study has many advantages over conventional synthesis, including a clean and environmentally friendly synthesis, easy operation, the elimination of hazardous organic solvents, a purification step free of chromatography, and the use of a non-corrosive and non-volatile catalyst. Furthermore, the method can be applied to single-tank reactions in a solvent-free environment.
计算机辅助药物设计(computer-aided drug design, CADD)是多种计算方法和理论方法相结合的现代药物发现方法之一。此外，本研究简要评估了计算机辅助药物设计(CADD)技术在药物发现研究中的应用。以芳香衍生物、尿素/硫脲、乙基/乙酰乙酸甲酯为催化剂，与樟脑磺酸(CSA)结合，在无溶剂条件下，采用Biginelli法合成3,4-二氢吡啶-2-(1H)-酮/硫酮。所有反应进行迅速，产物收率高。与传统合成相比，本研究中的绿色合成具有许多优点，包括合成清洁环保、操作简单、消除了有害的有机溶剂、净化步骤不需要色谱、使用无腐蚀性和不挥发的催化剂等。此外，该方法可应用于无溶剂环境下的单罐反应。
{"title":"Review on Computer-Aided Drug Design (CADD) Technique in Drug Discovery Researches and Solvent-Free Synthesis of 3,4-Dihydropyrimidin-2-(1H)-Ones/Thiones Catalyzed by Camphor Sulfonic Acid","authors":"","doi":"10.33263/briac134.303","DOIUrl":"https://doi.org/10.33263/briac134.303","url":null,"abstract":"Combined with various computational and theoretical approaches, computer-aided drug design (CADD) is one of the contemporary approaches to drug discovery. Furthermore, this study briefly assesses the literature on computer-assisted drug design (CADD) techniques used in drug discovery research. An environmentally friendly synthetic route was developed for the convenient Biginelli synthesis of 3,4-dihydropyridine-2-(1H)-ones/thiones when no solvents are involved in the reaction using aromatic derivatives, urea/thiourea, and ethyl/methyl acetoacetate as catalysts in combination with camphor sulfonic acid (CSA). All reactions proceeded rapidly, and good product yields were obtained. Green synthesis in this study has many advantages over conventional synthesis, including a clean and environmentally friendly synthesis, easy operation, the elimination of hazardous organic solvents, a purification step free of chromatography, and the use of a non-corrosive and non-volatile catalyst. Furthermore, the method can be applied to single-tank reactions in a solvent-free environment.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45117319","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Topological Indices serve as mathematical models for the QSPR/QSAR study, which provides the optimum theoretical analysis for expensive practical drug discovery experiments. In this paper, some of the degree-based topological indices concerning the vertices at distance 2 are obtained for alkane groups. And then, some physiochemical properties of Alkanes are analyzed using linear and double regression models.
{"title":"Analysis of Distance 2 Topological Models of Alkanes","authors":"","doi":"10.33263/briac134.307","DOIUrl":"https://doi.org/10.33263/briac134.307","url":null,"abstract":"Topological Indices serve as mathematical models for the QSPR/QSAR study, which provides the optimum theoretical analysis for expensive practical drug discovery experiments. In this paper, some of the degree-based topological indices concerning the vertices at distance 2 are obtained for alkane groups. And then, some physiochemical properties of Alkanes are analyzed using linear and double regression models.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44255175","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Molecular structures and their physicochemical properties are related harmoniously. Having the potential uses in our everyday life, graph theory has become one of the most iconic and discussed areas of applied mathematics. Chemical graph theory (CGT) is a branch of graph theory that incorporates chemical aspects. The topological index (TI) is a well-defined graph-theoretical tool that offers a mathematical relationship with molecular structures and also characterizes their topology. TI has real-time applications such as isomer discrimination, drug design, QSPR, and QSAR studies in various domains of chemistry, including nanotechnology and biochemistry. Herein, seven closed neighborhood TIs are investigated. Using QSPR regression analysis, the chemical signature of the indices in predicting the physicochemical properties of priority polycyclic aromatic hydrocarbons (PAHs) is explored. These Tis exhibited a strong correlation with certain properties of priority PAHs. Certain statistical aspects of these indices are discussed, and the significant results have also been represented graphically.
{"title":"Quantitative Structure-Property Relationship Analysis on Priority PAHs Using Certain Closed Neighbourhood Topological Indices","authors":"","doi":"10.33263/briac134.306","DOIUrl":"https://doi.org/10.33263/briac134.306","url":null,"abstract":"Molecular structures and their physicochemical properties are related harmoniously. Having the potential uses in our everyday life, graph theory has become one of the most iconic and discussed areas of applied mathematics. Chemical graph theory (CGT) is a branch of graph theory that incorporates chemical aspects. The topological index (TI) is a well-defined graph-theoretical tool that offers a mathematical relationship with molecular structures and also characterizes their topology. TI has real-time applications such as isomer discrimination, drug design, QSPR, and QSAR studies in various domains of chemistry, including nanotechnology and biochemistry. Herein, seven closed neighborhood TIs are investigated. Using QSPR regression analysis, the chemical signature of the indices in predicting the physicochemical properties of priority polycyclic aromatic hydrocarbons (PAHs) is explored. These Tis exhibited a strong correlation with certain properties of priority PAHs. Certain statistical aspects of these indices are discussed, and the significant results have also been represented graphically.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42612536","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The exploitation of plant growth-promoting rhizobacteria (PGPR) emerges as an important strategy for fixing atmospheric nitrogen (N) and making it available to plants. Correspondingly, the purpose of this study was to evaluate the inoculation with Azospirillum brasilense via foliar with distinct N doses (40, 20, and 0 kg/ha) for different wheat cultivars (Sossego, Toruk, and Quartzo). The experiment was conducted during the 2020 harvest at the State University of Rio Grande do Sul, Cachoeira do Sul, Brazil. A completely randomized design (CRD) in a 3x6 factorial scheme with four replications was applied. Yield components and grain yield were established. Furthermore, the physicochemical characterization of wheat siliqua biomass was executed based on subcritical water hydrolysis (SWH). Gluten and mass analysis was established. Appropriately, the grain yield was up to 3197.05 kg/ ha for the Sossego cultivar with the N dose of 40 kg/ ha. Up to 0.84 g reducing sugars/ 100 g wheat siliqua was obtained based on the SWH. Finally, this study promoted N management as a key factor in increasing grain yield. This scenario reports the importance of the association of PGPRs as a fundamental promoter of N for plants to express their maximum potential.
{"title":"Interactive Performance of Wheat Nitrogen Fertilization and Inoculation with Growth-Promoting Bacteria","authors":"","doi":"10.33263/briac134.304","DOIUrl":"https://doi.org/10.33263/briac134.304","url":null,"abstract":"The exploitation of plant growth-promoting rhizobacteria (PGPR) emerges as an important strategy for fixing atmospheric nitrogen (N) and making it available to plants. Correspondingly, the purpose of this study was to evaluate the inoculation with Azospirillum brasilense via foliar with distinct N doses (40, 20, and 0 kg/ha) for different wheat cultivars (Sossego, Toruk, and Quartzo). The experiment was conducted during the 2020 harvest at the State University of Rio Grande do Sul, Cachoeira do Sul, Brazil. A completely randomized design (CRD) in a 3x6 factorial scheme with four replications was applied. Yield components and grain yield were established. Furthermore, the physicochemical characterization of wheat siliqua biomass was executed based on subcritical water hydrolysis (SWH). Gluten and mass analysis was established. Appropriately, the grain yield was up to 3197.05 kg/ ha for the Sossego cultivar with the N dose of 40 kg/ ha. Up to 0.84 g reducing sugars/ 100 g wheat siliqua was obtained based on the SWH. Finally, this study promoted N management as a key factor in increasing grain yield. This scenario reports the importance of the association of PGPRs as a fundamental promoter of N for plants to express their maximum potential.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45979045","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Leishmaniasis is a neglected disease that affects about one million people a year worldwide and is present in over 90 countries. This illness is a serious public health issue since it can result in mutilation, incapacity, and even death. The drugs currently used for treatment are highly toxic, ineffective, expensive, and may cause antiparasitic resistance. A series of twenty-five 2-methoxy benzoyl hydrazone derivatives have recently been identified as promising antileishmanial inhibitors and was addressed using a molecular docking approach. All docked compounds interacted well within the active pocket of the receptor. Compounds M12, M15, M16, and M20 show a good binding energy value of -9.40, -8.90, -9.00, and -9.20 Kcal/mol, respectively, compared to pentamidine (-8.20 Kcal/mol), used as reference drug. These molecules also present many types and numbers of interactions with the studied receptor. The studied molecules were evaluated for their pharmacokinetic properties using ADMET prediction. They showed good bioavailability, particularly the molecules M12, M15, and M16 which were found to be non-toxic. Quantum calculations using the DFT approach were performed on the four selected compounds to determine the most electrophilic and nucleophilic of them. These findings would be very helpful in the search for new antileishmanial inhibitors.
{"title":"Molecular Docking, ADMET Prediction, and Quantum Computational on 2-Methoxy Benzoyl Hydrazone Compounds as Potential Antileishmanial Inhibitors","authors":"","doi":"10.33263/briac134.302","DOIUrl":"https://doi.org/10.33263/briac134.302","url":null,"abstract":"Leishmaniasis is a neglected disease that affects about one million people a year worldwide and is present in over 90 countries. This illness is a serious public health issue since it can result in mutilation, incapacity, and even death. The drugs currently used for treatment are highly toxic, ineffective, expensive, and may cause antiparasitic resistance. A series of twenty-five 2-methoxy benzoyl hydrazone derivatives have recently been identified as promising antileishmanial inhibitors and was addressed using a molecular docking approach. All docked compounds interacted well within the active pocket of the receptor. Compounds M12, M15, M16, and M20 show a good binding energy value of -9.40, -8.90, -9.00, and -9.20 Kcal/mol, respectively, compared to pentamidine (-8.20 Kcal/mol), used as reference drug. These molecules also present many types and numbers of interactions with the studied receptor. The studied molecules were evaluated for their pharmacokinetic properties using ADMET prediction. They showed good bioavailability, particularly the molecules M12, M15, and M16 which were found to be non-toxic. Quantum calculations using the DFT approach were performed on the four selected compounds to determine the most electrophilic and nucleophilic of them. These findings would be very helpful in the search for new antileishmanial inhibitors.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44844109","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Biofilms are the structure microbial that attach to different surfaces and enclave microorganisms in a matrix composed, protecting them from harsh conditions, including immune effectors and antibiotics. Therefore, this study aimed to assess the anti-biofilm activity of lavender, cloves, eucalyptus, rosemary, thyme, and oregano commercial essential oils, known for their biocidal properties against Gram-positive and Gram-negative ESKAPE isolates, exhibiting multiple drug resistance. The most efficient proved to be the oregano, thyme, and clove essential oils, which exhibited the lowest minimal biofilm eradication concentrations values against all bacterial species. Although lavender, eucalyptus, and rosemary had a weaker effect than the first three oils, they have also inhibited biofilm development at concentrations low enough to be considered effective. This experimental approach may open new perspectives for developing efficient strategies to combat the emergent threat of antibiotic resistance and to control the formation of microbial biofilms, being also a valuable source of bioactive compounds and new anti-biofilm drugs.
{"title":"Investigation of the Antibiofilm Activity of Some Spices and Medicinal Plants Essential Oils","authors":"","doi":"10.33263/briac134.301","DOIUrl":"https://doi.org/10.33263/briac134.301","url":null,"abstract":"Biofilms are the structure microbial that attach to different surfaces and enclave microorganisms in a matrix composed, protecting them from harsh conditions, including immune effectors and antibiotics. Therefore, this study aimed to assess the anti-biofilm activity of lavender, cloves, eucalyptus, rosemary, thyme, and oregano commercial essential oils, known for their biocidal properties against Gram-positive and Gram-negative ESKAPE isolates, exhibiting multiple drug resistance. The most efficient proved to be the oregano, thyme, and clove essential oils, which exhibited the lowest minimal biofilm eradication concentrations values against all bacterial species. Although lavender, eucalyptus, and rosemary had a weaker effect than the first three oils, they have also inhibited biofilm development at concentrations low enough to be considered effective. This experimental approach may open new perspectives for developing efficient strategies to combat the emergent threat of antibiotic resistance and to control the formation of microbial biofilms, being also a valuable source of bioactive compounds and new anti-biofilm drugs.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45234414","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Volodymyr Zyabrev, B. Demydchuk, V. Zhirnov, V. Brovarets
A novel series of 4-arylsulfonyl-1,3-oxazoles have been synthesized and characterized by IR, 1H NMR, 13C NMR spectroscopy, elemental analysis, and chromato-mass-spectrometry. The anticancer activities of all the newly synthesized compounds were evaluated via a single high dose (10 µM) against 59 cancer cell lines (without Melanoma SK-MEL-5) by the National Cancer Institute according to its screening protocol. Among these compounds, 2-[4-(4-chlorophenyl)sulfonyl-2-phenyl-oxazol-5-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide exhibited the highest activity against lines SNB75 and SF-539 of the CNS Cancer subpanel present in Glioblastoma and Gliosarcoma, respectively, exerting a cytostatic effect. 2-[4-(4-Bromophenyl)sulfonyl-2-phenyl-oxazol-5-yl]sulfanylacetamide has the highest antiproliferative activity against the HOP-92 (carcinoma) of the Non-Small Cell Lung Cancer subpanel, while N-(4-ethoxyphenyl)-2-[2-phenyl-4-(p-tolylsulfonyl)oxazol-5-yl]sulfanyl-acetamide exhibits cytotoxic activity against NCI-H226 (pleural mesothelioma) the Lung subpanel. The COMPARE analysis showed that the average graphs of the tested compounds have a weak or slightly moderate positive correlation with compounds with a known mechanism of antitumor activity, suggesting its specificity. These compounds demonstrated the anticancer activity against different individual cancer cell lines. This makes it possible to consider it a leading compound for further in-depth studies and synthesis of new 4-arylsulfonyl-1,3-derivatives oxazole with antitumor activity.
合成了一系列新的4-芳基磺酰-1,3-恶唑，并通过IR、1H NMR、13C NMR、元素分析和色谱质谱分析对其进行了表征。所有新合成的化合物通过单次高剂量(10 μ M)对59种癌细胞系(不含黑色素瘤SK-MEL-5)的抗癌活性进行了评估，由美国国家癌症研究所根据其筛选方案进行。其中，2-[4-(4-氯苯基)磺酰基-2-苯基-恶唑基-5-基]磺胺基- n -(2,4-二甲氧基苯基)乙酰胺分别对胶质母细胞瘤和胶质肉瘤的中枢神经系统肿瘤亚组SNB75和SF-539表现出最高的活性，具有细胞抑制作用。2-[4-(4-溴苯基)磺酰基-2-苯基-恶唑-5-基]磺胺乙酰胺对非小细胞肺癌亚组的HOP-92(癌)具有最高的抗增殖活性，而N-(4-乙氧基苯基)-2-[2-苯基-4-(对甲基磺酰基)恶唑-5-基]磺胺乙酰胺对肺亚组的NCI-H226(胸膜间皮瘤)具有细胞毒活性。COMPARE分析显示，被测化合物的平均图与已知抗肿瘤活性机制的化合物呈弱或稍中度正相关，表明其特异性。这些化合物显示出对不同个体癌细胞系的抗癌活性。这使得它有可能成为进一步深入研究和合成具有抗肿瘤活性的新的4-芳基磺酰-1,3衍生物恶唑的先导化合物。
{"title":"Synthesis, Characterization, and in Vitro Anticancer Evaluation of 2-Aryl-4-Arylsulfonyl-5-RS-1,3-Oxazoles","authors":"Volodymyr Zyabrev, B. Demydchuk, V. Zhirnov, V. Brovarets","doi":"10.33263/briac134.336","DOIUrl":"https://doi.org/10.33263/briac134.336","url":null,"abstract":"A novel series of 4-arylsulfonyl-1,3-oxazoles have been synthesized and characterized by IR, 1H NMR, 13C NMR spectroscopy, elemental analysis, and chromato-mass-spectrometry. The anticancer activities of all the newly synthesized compounds were evaluated via a single high dose (10 µM) against 59 cancer cell lines (without Melanoma SK-MEL-5) by the National Cancer Institute according to its screening protocol. Among these compounds, 2-[4-(4-chlorophenyl)sulfonyl-2-phenyl-oxazol-5-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide exhibited the highest activity against lines SNB75 and SF-539 of the CNS Cancer subpanel present in Glioblastoma and Gliosarcoma, respectively, exerting a cytostatic effect. 2-[4-(4-Bromophenyl)sulfonyl-2-phenyl-oxazol-5-yl]sulfanylacetamide has the highest antiproliferative activity against the HOP-92 (carcinoma) of the Non-Small Cell Lung Cancer subpanel, while N-(4-ethoxyphenyl)-2-[2-phenyl-4-(p-tolylsulfonyl)oxazol-5-yl]sulfanyl-acetamide exhibits cytotoxic activity against NCI-H226 (pleural mesothelioma) the Lung subpanel. The COMPARE analysis showed that the average graphs of the tested compounds have a weak or slightly moderate positive correlation with compounds with a known mechanism of antitumor activity, suggesting its specificity. These compounds demonstrated the anticancer activity against different individual cancer cell lines. This makes it possible to consider it a leading compound for further in-depth studies and synthesis of new 4-arylsulfonyl-1,3-derivatives oxazole with antitumor activity.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46111491","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Triple-negative breast cancer (TNBC) is the most lethal subset of breast cancers, lacking targeted therapies. There is a critical need to identify alternative treatments for TNBC. Towards this, in this research, we investigated the anticancer effects of Galloflavin (GF), an LDHB inhibitor, in reducing the proliferation of MDA-MB-231, the human triple-negative breast cancer cells. To enhance the uptake of GF, we applied electrical pulses (EP) with GF and studied its protein profile characteristics and viability. We used GF at a concentration of 100μM with 800V/cm, 100μs, and eight electrical pulses to treat these cells. Label-free, high throughput, quantitative proteomics results indicated that 172 proteins were significantly downregulated, while 222 proteins were significantly upregulated. The upregulated proteins include Cytochrome C Oxidase Assembly Factor and Mitochondrial Ribosomal proteins. Key downregulated proteins include LDHB, and ENO1 in EP+GF treatments, compared to GF only, indicating the effect of EP+GF combination in reducing the proliferation of the TNBC cells. These results pave the path for additional therapy for TNBC and the various pathways the TNBC cells proceeded with Electrochemotherapy.
{"title":"Quantitative Proteomic Assessment of Key Proteins Regulated by Electrical Pulse-mediated Galloflavin Delivery in Triple-Negative Breast Cancer Cells","authors":"","doi":"10.33263/briac133.297","DOIUrl":"https://doi.org/10.33263/briac133.297","url":null,"abstract":"Triple-negative breast cancer (TNBC) is the most lethal subset of breast cancers, lacking targeted therapies. There is a critical need to identify alternative treatments for TNBC. Towards this, in this research, we investigated the anticancer effects of Galloflavin (GF), an LDHB inhibitor, in reducing the proliferation of MDA-MB-231, the human triple-negative breast cancer cells. To enhance the uptake of GF, we applied electrical pulses (EP) with GF and studied its protein profile characteristics and viability. We used GF at a concentration of 100μM with 800V/cm, 100μs, and eight electrical pulses to treat these cells. Label-free, high throughput, quantitative proteomics results indicated that 172 proteins were significantly downregulated, while 222 proteins were significantly upregulated. The upregulated proteins include Cytochrome C Oxidase Assembly Factor and Mitochondrial Ribosomal proteins. Key downregulated proteins include LDHB, and ENO1 in EP+GF treatments, compared to GF only, indicating the effect of EP+GF combination in reducing the proliferation of the TNBC cells. These results pave the path for additional therapy for TNBC and the various pathways the TNBC cells proceeded with Electrochemotherapy.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49090867","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Here, A series of unprecedented derivatives of several heterocyclic compounds, including arylidene, pyridine, oxazole, and chromene, were designed with the anthracene moiety starting from 2-cyano-pyrroloanthracen acetamide (1). The chemical composition of all synthesized compounds was established by spectral analysis FT-IR, 1H-NMR, 13C-NMR, and Mass spectra. Also, the new compounds were docked to the active site of the DNA gyrase B chain enzyme, and the suitable binding interactions were displayed according to their bond lengths and conformational energies. The structure-activity relationship analysis showed that the antimicrobial activity could be modulated by the existence of anthracene moiety, electron-withdrawing groups, and amide linkage. In silico ADMET (absorption, metabolic, distribution, toxicity, and excretion) predictions for the compounds 1-7 were calculated to gain insight into their pharmacokinetics, safety, and drug-likeness profile. The antimicrobial investigations of all synthesized molecules were achieved against Gram-negative (Escherichia coli) and Gram-positive (Bacillus cereus) bacterial strains. Results indicated that the compounds exhibited promising activity against strains. Therefore, the newly hybrid anthracene molecules could serve as promising chemical scaffolds to develop upcoming drug candidates as antimicrobial agents.
{"title":"Synthesis, In silico Molecular Docking Studies and antimicrobial evaluation of Some New Anthracene Derivatives Tagged with Arylidene, Pyridine, Oxazole, and Chromene Moieties as Promising Inhibitors of Bacterial DNA gyrase","authors":"","doi":"10.33263/briac133.299","DOIUrl":"https://doi.org/10.33263/briac133.299","url":null,"abstract":"Here, A series of unprecedented derivatives of several heterocyclic compounds, including arylidene, pyridine, oxazole, and chromene, were designed with the anthracene moiety starting from 2-cyano-pyrroloanthracen acetamide (1). The chemical composition of all synthesized compounds was established by spectral analysis FT-IR, 1H-NMR, 13C-NMR, and Mass spectra. Also, the new compounds were docked to the active site of the DNA gyrase B chain enzyme, and the suitable binding interactions were displayed according to their bond lengths and conformational energies. The structure-activity relationship analysis showed that the antimicrobial activity could be modulated by the existence of anthracene moiety, electron-withdrawing groups, and amide linkage. In silico ADMET (absorption, metabolic, distribution, toxicity, and excretion) predictions for the compounds 1-7 were calculated to gain insight into their pharmacokinetics, safety, and drug-likeness profile. The antimicrobial investigations of all synthesized molecules were achieved against Gram-negative (Escherichia coli) and Gram-positive (Bacillus cereus) bacterial strains. Results indicated that the compounds exhibited promising activity against strains. Therefore, the newly hybrid anthracene molecules could serve as promising chemical scaffolds to develop upcoming drug candidates as antimicrobial agents.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42706279","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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