Pub Date : 2024-04-20DOI: 10.1007/s40203-024-00202-7
Gbenga Dairo, Matthew N. Ward, Mette Soendergaard, John J. Determan
{"title":"Bioactive compounds from Morchella esculenta as potential inhibitors of RNA-binding protein La in ovarian cancer: a molecular modeling and quantum mechanics approach","authors":"Gbenga Dairo, Matthew N. Ward, Mette Soendergaard, John J. Determan","doi":"10.1007/s40203-024-00202-7","DOIUrl":"https://doi.org/10.1007/s40203-024-00202-7","url":null,"abstract":"","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":"116 4","pages":"1-23"},"PeriodicalIF":0.0,"publicationDate":"2024-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140680851","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}
Pub Date : 2024-04-12DOI: 10.1007/s40203-024-00199-z
T. Saliu, Nirwani Natasha Seneviratne, Mishal Faizan, Umapriyatharshini Rajagopalan, Damith Chathuranga Perera, Achyut Adhikari, K. Senathilake, Prasanna B. Galhena, K. Tennekoon, S. Samarakoon
{"title":"In silico identification and in vitro validation of alpha-hederin as a potent inhibitor of Wnt/β-catenin signaling pathway in breast cancer stem cells","authors":"T. Saliu, Nirwani Natasha Seneviratne, Mishal Faizan, Umapriyatharshini Rajagopalan, Damith Chathuranga Perera, Achyut Adhikari, K. Senathilake, Prasanna B. Galhena, K. Tennekoon, S. Samarakoon","doi":"10.1007/s40203-024-00199-z","DOIUrl":"https://doi.org/10.1007/s40203-024-00199-z","url":null,"abstract":"","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":"15 3","pages":"1-15"},"PeriodicalIF":0.0,"publicationDate":"2024-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140710022","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}
Pub Date : 2024-04-11DOI: 10.1007/s40203-024-00205-4
K. S. Aminu, A. Uzairu, Anshuman Chandra, Nagendra Singh, S. Abechi, G. Shallangwa, A. B. Umar
{"title":"Exploring the potential of 2-arylbenzimidazole scaffolds as novel α-amylase inhibitors: QSAR, molecular docking, simulation and pharmacokinetic studies","authors":"K. S. Aminu, A. Uzairu, Anshuman Chandra, Nagendra Singh, S. Abechi, G. Shallangwa, A. B. Umar","doi":"10.1007/s40203-024-00205-4","DOIUrl":"https://doi.org/10.1007/s40203-024-00205-4","url":null,"abstract":"","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":"94 6","pages":"1-22"},"PeriodicalIF":0.0,"publicationDate":"2024-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140713682","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}
Pub Date : 2024-04-11DOI: 10.1007/s40203-024-00201-8
Faranak Karamifard, M. Mazaheri, Ali Dadbinpour
{"title":"Abatement of the binding of human hexokinase II enzyme monomers by in-silico method with the design of inhibitory peptides","authors":"Faranak Karamifard, M. Mazaheri, Ali Dadbinpour","doi":"10.1007/s40203-024-00201-8","DOIUrl":"https://doi.org/10.1007/s40203-024-00201-8","url":null,"abstract":"","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":"23 3","pages":"1-13"},"PeriodicalIF":0.0,"publicationDate":"2024-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140714740","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}
Pub Date : 2024-04-08DOI: 10.1007/s40203-024-00197-1
O. Elekofehinti, I. Adetoyi, Hannah Oluwaseun Popoola, Folasade Oluwatobiloba Ayodeji, Foluso Adeola Taiwo, M. O. Akinjiyan, Omowunmi Funmilayo Koledoye, Opeyemi Iwaloye, A. Adegboyega
{"title":"Discovery of potential epidermal growth factor receptor inhibitors from black pepper for the treatment of lung cancer: an in-silico approach","authors":"O. Elekofehinti, I. Adetoyi, Hannah Oluwaseun Popoola, Folasade Oluwatobiloba Ayodeji, Foluso Adeola Taiwo, M. O. Akinjiyan, Omowunmi Funmilayo Koledoye, Opeyemi Iwaloye, A. Adegboyega","doi":"10.1007/s40203-024-00197-1","DOIUrl":"https://doi.org/10.1007/s40203-024-00197-1","url":null,"abstract":"","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":"287 3","pages":"1-17"},"PeriodicalIF":0.0,"publicationDate":"2024-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140730421","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}
Pub Date : 2024-04-07DOI: 10.1007/s40203-024-00193-5
Miracle Destiny Demian, V. I. Amasiorah, T. Johnson, L. N. Ebenyi
{"title":"Phytochemical identification and in silico elucidation of interactions of bioactive compounds from Citrullus lanatus with androgen receptor towards prostate cancer treatment","authors":"Miracle Destiny Demian, V. I. Amasiorah, T. Johnson, L. N. Ebenyi","doi":"10.1007/s40203-024-00193-5","DOIUrl":"https://doi.org/10.1007/s40203-024-00193-5","url":null,"abstract":"","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":"54 11","pages":"1-14"},"PeriodicalIF":0.0,"publicationDate":"2024-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140733379","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}
Pub Date : 2024-04-07DOI: 10.1007/s40203-024-00200-9
Ipsa A. Singh, K. Lokhande, K. Swamy
{"title":"Exploring the anticancer potential of fluoro flavone analogues: insights from molecular docking and dynamics studies with Aurora Kinase B","authors":"Ipsa A. Singh, K. Lokhande, K. Swamy","doi":"10.1007/s40203-024-00200-9","DOIUrl":"https://doi.org/10.1007/s40203-024-00200-9","url":null,"abstract":"","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":"55 6","pages":"1-15"},"PeriodicalIF":0.0,"publicationDate":"2024-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140733717","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}
Pub Date : 2024-04-06DOI: 10.1007/s40203-024-00204-5
K. Choudhury, Abhipsha Khadanga, R. Purty
{"title":"Computational inhibition of S100A8 (calgranulin A) as a potential non-invasive biomarker for rheumatoid arthritis","authors":"K. Choudhury, Abhipsha Khadanga, R. Purty","doi":"10.1007/s40203-024-00204-5","DOIUrl":"https://doi.org/10.1007/s40203-024-00204-5","url":null,"abstract":"","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":"44 9","pages":"1-12"},"PeriodicalIF":0.0,"publicationDate":"2024-04-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140733819","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}
Pub Date : 2024-04-05DOI: 10.1007/s40203-024-00198-0
Chandrasekar Sanyasi, Susmida Seni Balakrishnan, Thirunavukkarasu Chinnasamy, Nagarajan Venugopalan, P. Kandavelu, R. Batra-Safferling, Suresh Kumar Muthuvel
{"title":"Insights on the dynamic behavior of protein disulfide isomerase in the solution environment through the SAXS technique","authors":"Chandrasekar Sanyasi, Susmida Seni Balakrishnan, Thirunavukkarasu Chinnasamy, Nagarajan Venugopalan, P. Kandavelu, R. Batra-Safferling, Suresh Kumar Muthuvel","doi":"10.1007/s40203-024-00198-0","DOIUrl":"https://doi.org/10.1007/s40203-024-00198-0","url":null,"abstract":"","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":"171 4","pages":"1-15"},"PeriodicalIF":0.0,"publicationDate":"2024-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140740378","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}
Pub Date : 2024-04-05DOI: 10.1007/s40203-024-00203-6
Christian Bailly, Corentin Bedart, Gérard Vergoten
{"title":"A molecular docking exploration of the large extracellular loop of tetraspanin CD81 with small molecules","authors":"Christian Bailly, Corentin Bedart, Gérard Vergoten","doi":"10.1007/s40203-024-00203-6","DOIUrl":"https://doi.org/10.1007/s40203-024-00203-6","url":null,"abstract":"","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":"1 4","pages":"1-16"},"PeriodicalIF":0.0,"publicationDate":"2024-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140737036","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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