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In silico studies of (Z)-3-(2-chloro-4-nitrophenyl)-5-(4-nitrobenzylidene)-2-thioxothiazolidin-4-one derivatives as PPAR-α agonist: Design, Molecular Docking, MM-GBSA Assay, Toxicity Predictions, DFT Calculations and MD Simulation Studies PPAR-α激动剂（Z）-3-（2-氯-4-硝基苯基）-5-（4-硝基亚苄基）-2-硫杂噻唑啉-4-酮衍生物的计算机研究：设计、分子对接、MM-GBSA测定、毒性预测、DFT计算和MD模拟研究
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-09-04 DOI: 10.1142/s2737416523500540
Mahendra Gowdru Srinivasa, Shivakumar, Udaya Kumar, C. Mehta, U. Nayak, B. C. Revanasiddappa
{"title":"In silico studies of (Z)-3-(2-chloro-4-nitrophenyl)-5-(4-nitrobenzylidene)-2-thioxothiazolidin-4-one derivatives as PPAR-α agonist: Design, Molecular Docking, MM-GBSA Assay, Toxicity Predictions, DFT Calculations and MD Simulation Studies","authors":"Mahendra Gowdru Srinivasa, Shivakumar, Udaya Kumar, C. Mehta, U. Nayak, B. C. Revanasiddappa","doi":"10.1142/s2737416523500540","DOIUrl":"https://doi.org/10.1142/s2737416523500540","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2023-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49348636","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}
引用次数: 0
Molecular docking and dynamics identify potential drugs to be repurposed as SARS-CoV-2 inhibitors 分子对接和动力学确定了可重新用作严重急性呼吸系统综合征冠状病毒2型抑制剂的潜在药物
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-09-04 DOI: 10.1142/s2737416523500552
Mohammed Muzaffar-Ur-Rehman, Chougule Kishore Suryakant, Ala Chandu, B. K. Kumar, Renuka Parshuram Joshi, Snehal Rajkumar Jadav, Sankaranarayanan Murugesan, Seshadri S. Vasan
{"title":"Molecular docking and dynamics identify potential drugs to be repurposed as SARS-CoV-2 inhibitors","authors":"Mohammed Muzaffar-Ur-Rehman, Chougule Kishore Suryakant, Ala Chandu, B. K. Kumar, Renuka Parshuram Joshi, Snehal Rajkumar Jadav, Sankaranarayanan Murugesan, Seshadri S. Vasan","doi":"10.1142/s2737416523500552","DOIUrl":"https://doi.org/10.1142/s2737416523500552","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2023-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47381299","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}
引用次数: 0
Could unfold protein response pathway proteins be a missing link in neuropathic pain and Alzheimer's disease aetiology? - Findings from computational studies 展开蛋白反应途径蛋白可能是神经性疼痛和阿尔茨海默病病因中缺失的一环吗？-计算研究结果
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-09-01 DOI: 10.1142/s2737416523500527
Shabnam Ameenudeen, S. Hemalatha
{"title":"Could unfold protein response pathway proteins be a missing link in neuropathic pain and Alzheimer's disease aetiology? - Findings from computational studies","authors":"Shabnam Ameenudeen, S. Hemalatha","doi":"10.1142/s2737416523500527","DOIUrl":"https://doi.org/10.1142/s2737416523500527","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49650214","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}
引用次数: 0
Investigation on 5-Isopropyl-2-methylphenol via quantum chemicals, pharmacokinetics, molecular docking and cytotoxicity evaluation against breast cancer 5-异丙基-2-甲基苯酚的量子化学研究、药代动力学、分子对接及对癌症细胞毒性评价
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-09-01 DOI: 10.1142/s2737416523500539
Kaliraj Chandran, Azar Zochedh, Asath Bahadur Sultan, T. Kathiresan
{"title":"Investigation on 5-Isopropyl-2-methylphenol via quantum chemicals, pharmacokinetics, molecular docking and cytotoxicity evaluation against breast cancer","authors":"Kaliraj Chandran, Azar Zochedh, Asath Bahadur Sultan, T. Kathiresan","doi":"10.1142/s2737416523500539","DOIUrl":"https://doi.org/10.1142/s2737416523500539","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42436647","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}
引用次数: 0
Electronic Structure Property and Disposal Efficiency of 2, 2- dichloropropionic acid Using Metalloid (B, Si, and Ge) Decorated Gallium nano-clusters (Ga12X12 (X=N, O)) 类金属(B、Si、Ge)修饰镓纳米团簇(Ga12X12 (X=N, O))对2,2 -二氯丙酸的电子结构、性能及处理效率
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-08-25 DOI: 10.1142/s2737416523500515
Fredrick C. Asogwa, H. Louis, T. Gber, B. K. Isamura, Stephen A. Adalikwua
{"title":"Electronic Structure Property and Disposal Efficiency of 2, 2- dichloropropionic acid Using Metalloid (B, Si, and Ge) Decorated Gallium nano-clusters (Ga12X12 (X=N, O))","authors":"Fredrick C. Asogwa, H. Louis, T. Gber, B. K. Isamura, Stephen A. Adalikwua","doi":"10.1142/s2737416523500515","DOIUrl":"https://doi.org/10.1142/s2737416523500515","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2023-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44856243","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}
引用次数: 5
Density functional theory computation of the electronic, elastic, phonon, X-ray spectroscopy, and the optoelectronic properties of CsXI3 (X: Si, Ge, Sn) halide perovskite materials CsXI3 (X: Si, Ge, Sn)卤化钙钛矿材料的电子、弹性、声子、X射线光谱学和光电子性质的密度泛函理论计算
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-08-25 DOI: 10.1142/s2737416523420115
S. A. Adalikwu, H. Louis, Daniel Etiese, Udochukwu G Chukwu, E. Agwamba
{"title":"Density functional theory computation of the electronic, elastic, phonon, X-ray spectroscopy, and the optoelectronic properties of CsXI3 (X: Si, Ge, Sn) halide perovskite materials","authors":"S. A. Adalikwu, H. Louis, Daniel Etiese, Udochukwu G Chukwu, E. Agwamba","doi":"10.1142/s2737416523420115","DOIUrl":"https://doi.org/10.1142/s2737416523420115","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2023-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41385668","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}
引用次数: 2
Network analysis and in silico molecular modelling of bioactive compounds from Sida cordifolia against NMDA receptor 山茱萸抗NMDA受体活性化合物的网络分析和硅分子模拟
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-08-25 DOI: 10.1142/s273741652341003x
Cibe Chakaravarthy Murali, Selvaraj Kunjiappan, S. Murugesan, Sureshkumar Pandian, T. Kathiresan, K. Sundar
{"title":"Network analysis and in silico molecular modelling of bioactive compounds from Sida cordifolia against NMDA receptor","authors":"Cibe Chakaravarthy Murali, Selvaraj Kunjiappan, S. Murugesan, Sureshkumar Pandian, T. Kathiresan, K. Sundar","doi":"10.1142/s273741652341003x","DOIUrl":"https://doi.org/10.1142/s273741652341003x","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2023-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46680433","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}
引用次数: 0
Influence of pyramidal M20 (M=Cu, Ag, Au) clusters on SERS and non-covalent interactions towards tuberculosis drug Pretomanid (PTD): DFT study 锥体M20 (M=Cu, Ag, Au)簇对抗结核药物Pretomanid (PTD) SERS和非共价相互作用的影响:DFT研究
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-08-25 DOI: 10.1142/s2737416523500503
J. S. Al‐Otaibi, Y. Mary, Y. Mary, N. Acharjee, A. Al‐Saadi, M. Gamberini
{"title":"Influence of pyramidal M20 (M=Cu, Ag, Au) clusters on SERS and non-covalent interactions towards tuberculosis drug Pretomanid (PTD): DFT study","authors":"J. S. Al‐Otaibi, Y. Mary, Y. Mary, N. Acharjee, A. Al‐Saadi, M. Gamberini","doi":"10.1142/s2737416523500503","DOIUrl":"https://doi.org/10.1142/s2737416523500503","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2023-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47504930","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}
引用次数: 0
Towards Development of High-performance Perovskite Solar cells based on Pyrrole Materials for Hole Transport Layer by using Computational Approach 用计算方法开发基于吡咯空穴传输层材料的高性能钙钛矿太阳能电池
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-08-25 DOI: 10.1142/s2737416523420127
M. Rafiq, M. S. Mahr, Rida Imran, M. Shaban, Sameerah I. Al-Saeedi, Tamer H. A. Hasanin, Maham Salim, Mahmoud A. A. Ibrahim
{"title":"Towards Development of High-performance Perovskite Solar cells based on Pyrrole Materials for Hole Transport Layer by using Computational Approach","authors":"M. Rafiq, M. S. Mahr, Rida Imran, M. Shaban, Sameerah I. Al-Saeedi, Tamer H. A. Hasanin, Maham Salim, Mahmoud A. A. Ibrahim","doi":"10.1142/s2737416523420127","DOIUrl":"https://doi.org/10.1142/s2737416523420127","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2023-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49457421","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}
引用次数: 0
Strategies towards end-group engineering of chrysene core based non-fullerene acceptors for high performance organic solar cells: A DFT study 高性能有机太阳能电池中基于蒽核的非富勒烯受体端基工程策略:DFT研究
IF 2.2 4区 化学
Journal of Computational Biophysics and Chemistry Pub Date : 2023-08-18 DOI: 10.1142/s2737416523420097
Ayesha Idrees, Ateeq-ur-Rehman, Muhammad Waqas, M. Shaban, Sameerah I. Al-Saeedi, Naifa S. Alatawi, Mahmoud A. A. Ibrahim, Tamer H. A. Hasanin, N. Hadia, R. Khera
{"title":"Strategies towards end-group engineering of chrysene core based non-fullerene acceptors for high performance organic solar cells: A DFT study","authors":"Ayesha Idrees, Ateeq-ur-Rehman, Muhammad Waqas, M. Shaban, Sameerah I. Al-Saeedi, Naifa S. Alatawi, Mahmoud A. A. Ibrahim, Tamer H. A. Hasanin, N. Hadia, R. Khera","doi":"10.1142/s2737416523420097","DOIUrl":"https://doi.org/10.1142/s2737416523420097","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2023-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45469822","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}
引用次数: 0
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