Pub Date : 2023-09-04DOI: 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":" ","pages":""},"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}
Pub Date : 2023-09-01DOI: 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":" ","pages":""},"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}
Pub Date : 2023-09-01DOI: 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":" ","pages":""},"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}
Pub Date : 2023-08-25DOI: 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":" ","pages":""},"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}
Pub Date : 2023-08-25DOI: 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":" ","pages":""},"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}
Pub Date : 2023-08-25DOI: 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":" ","pages":""},"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}
Pub Date : 2023-08-25DOI: 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":" ","pages":""},"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}
Pub Date : 2023-08-25DOI: 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":" ","pages":""},"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}
Pub Date : 2023-08-18DOI: 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":" ","pages":""},"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}
Pub Date : 2023-08-18DOI: 10.1142/s2737416523410028
M. Vijayalakshmi, Velmurugan Sundarapandian, Velayutham Siva Bharathi, P. Pavadai, K. Sundar, Selvaraj Kunjiappan, Sureshbabu Ram Kumar Pandian
{"title":"Graph theoretical network analysis and pharmacoinformatics-based investigation of bioactive compounds from Semecarpus anacardium Linn. for Alzheimer's disease","authors":"M. Vijayalakshmi, Velmurugan Sundarapandian, Velayutham Siva Bharathi, P. Pavadai, K. Sundar, Selvaraj Kunjiappan, Sureshbabu Ram Kumar Pandian","doi":"10.1142/s2737416523410028","DOIUrl":"https://doi.org/10.1142/s2737416523410028","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47632007","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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