Pub Date : 2023-01-11DOI: 10.1142/s2737416523400112
M. Nazeer, F. Hussain, M. Turkyilmazoglu, Qasiar Shahzad
{"title":"Semi-analytical solution of nonlinear hydromagnetic multiphase flow of highly viscous fluid","authors":"M. Nazeer, F. Hussain, M. Turkyilmazoglu, Qasiar Shahzad","doi":"10.1142/s2737416523400112","DOIUrl":"https://doi.org/10.1142/s2737416523400112","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41823796","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 : 2023-01-11DOI: 10.1142/s2737416523400100
F. Ali, A. Zaib, M. Khalid, B. Hemalatha, T. Padmavathi
{"title":"Unsteady MHD flow of Casson fluid past vertical surface using Laplace transform solution","authors":"F. Ali, A. Zaib, M. Khalid, B. Hemalatha, T. Padmavathi","doi":"10.1142/s2737416523400100","DOIUrl":"https://doi.org/10.1142/s2737416523400100","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46849318","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 : 2023-01-11DOI: 10.1142/s2737416523500199
N. Roslan, K. Halim, Noraslinda M. Bunnori, M. Aluwi, K. Kassim, N. Ngah
{"title":"In silico Study of Thiourea Derivatives as Potential Epidermal Growth Factor Receptor Inhibitors","authors":"N. Roslan, K. Halim, Noraslinda M. Bunnori, M. Aluwi, K. Kassim, N. Ngah","doi":"10.1142/s2737416523500199","DOIUrl":"https://doi.org/10.1142/s2737416523500199","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45080024","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 : 2023-01-06DOI: 10.1142/s2737416523500187
R. Liu, Lijun Liu
{"title":"Use of Apatinib as a Bait to Fish Its Unexpected Kinase Targets from the Hepatocellular Carcinoma Druggable Kinome","authors":"R. Liu, Lijun Liu","doi":"10.1142/s2737416523500187","DOIUrl":"https://doi.org/10.1142/s2737416523500187","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2023-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47670330","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 : 2022-12-23DOI: 10.1142/s2737416523400094
E. O. Ige, B. Falodun, Daniel Oluwamuyiwa Adebiyi, S. Khan
{"title":"Computational analysis of the biophysics of mixed convection in blood-based hybrid nanoparticle under Boussinesq Approximation in a transient regime","authors":"E. O. Ige, B. Falodun, Daniel Oluwamuyiwa Adebiyi, S. Khan","doi":"10.1142/s2737416523400094","DOIUrl":"https://doi.org/10.1142/s2737416523400094","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45790173","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 : 2022-12-23DOI: 10.1142/s2737416523500175
Zeinab Ahmadvand, M. Bayat
{"title":"Negishi or Suzuki–Miyaura Pd-catalyzed cross-coupling reaction: Which reaction mechanism is ahead for the formation of well-known anticancer drug combretastatin A-4 analogue?","authors":"Zeinab Ahmadvand, M. Bayat","doi":"10.1142/s2737416523500175","DOIUrl":"https://doi.org/10.1142/s2737416523500175","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44880438","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 : 2022-12-16DOI: 10.1142/s2737416523400082
M. Hussain, M. Ashraf, Q. A. Ranjha, M. Inc., S. Jahan
{"title":"Exploration of Newtonian heating, viscous dissipation effects on MHD mixed convection flow of Williamson fluid against radially stretched penetrable wedge: A numerical study","authors":"M. Hussain, M. Ashraf, Q. A. Ranjha, M. Inc., S. Jahan","doi":"10.1142/s2737416523400082","DOIUrl":"https://doi.org/10.1142/s2737416523400082","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45364253","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 : 2022-12-14DOI: 10.1142/s2737416523500163
Mingsong Shi, Jiang Liu, Su-Hong Fu, Heying Pei, Bin Peng, Y. Wen, Haoche Wei, Xiaoping Zhou, Lijuan Chen, Dingguo Xu
{"title":"Structural Insights into the Interactions of Belumosudil with Rho-associated Coiled-coil Containing Protein Kinases 1 and 2 based on Molecular Docking, Molecular Dynamics Simulations, and Free Energy Calculations","authors":"Mingsong Shi, Jiang Liu, Su-Hong Fu, Heying Pei, Bin Peng, Y. Wen, Haoche Wei, Xiaoping Zhou, Lijuan Chen, Dingguo Xu","doi":"10.1142/s2737416523500163","DOIUrl":"https://doi.org/10.1142/s2737416523500163","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47617497","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 : 2022-12-09DOI: 10.1142/s2737416523500151
S. Aadheeswari, P. Anbarasan, A. Arunkumar, M. Shkir
{"title":"Computational Study on D-π-A-based Metal-Free Donor-Tuned Molecules for Efficient Organic Dye-Sensitized Solar Cells","authors":"S. Aadheeswari, P. Anbarasan, A. Arunkumar, M. Shkir","doi":"10.1142/s2737416523500151","DOIUrl":"https://doi.org/10.1142/s2737416523500151","url":null,"abstract":"","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47114167","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 : 2022-12-07DOI: 10.1142/s273741652350014x
Elliot Perry, Simon Chapman, Yaozhong Xu
SARS-CoV-2 Main protease (Mpro) is pivotal in viral replication and transcription. Mpro mediates proteolysis of translated products of replicase genes ORF1a and ORF1ab. Surveying pre-clinical trial Mpro inhibitors suggests potential enhanced efficacy for some moieties. Concordant with promising in vitro and in silico data, the protease inhibitor GC376 was chosen as a lead. Modification of GC376 analogues yielded a series of promising Mpro inhibitors. Design optimization identified compound G59i as lead candidate, displaying a binding energy of −10.54kcal/mol for the complex. Robust interactivity was noted between G59i and Mpro. With commendable ADMET characteristics and enhanced potency, further G59i analysis may be advantageous;moreover, identified key Mpro residues could contribute to the design of neotenic inhibitors. [ FROM AUTHOR]
{"title":"SARS-CoV-2 main protease inhibitors: Structure-based enhancement to anti-viral pre-clinical GC376 encourages further development","authors":"Elliot Perry, Simon Chapman, Yaozhong Xu","doi":"10.1142/s273741652350014x","DOIUrl":"https://doi.org/10.1142/s273741652350014x","url":null,"abstract":"SARS-CoV-2 Main protease (Mpro) is pivotal in viral replication and transcription. Mpro mediates proteolysis of translated products of replicase genes ORF1a and ORF1ab. Surveying pre-clinical trial Mpro inhibitors suggests potential enhanced efficacy for some moieties. Concordant with promising in vitro and in silico data, the protease inhibitor GC376 was chosen as a lead. Modification of GC376 analogues yielded a series of promising Mpro inhibitors. Design optimization identified compound G59i as lead candidate, displaying a binding energy of −10.54kcal/mol for the complex. Robust interactivity was noted between G59i and Mpro. With commendable ADMET characteristics and enhanced potency, further G59i analysis may be advantageous;moreover, identified key Mpro residues could contribute to the design of neotenic inhibitors. [ FROM AUTHOR]","PeriodicalId":15603,"journal":{"name":"Journal of Computational Biophysics and Chemistry","volume":" ","pages":""},"PeriodicalIF":2.2,"publicationDate":"2022-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46563855","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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