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In silico pharmacology最新文献

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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 硅学鉴定和体外验证α-hederin是乳腺癌干细胞Wnt/β-catenin信号通路的强效抑制剂
In silico pharmacology Pub Date : 2024-04-12 DOI: 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}
引用次数: 0
Exploring the potential of 2-arylbenzimidazole scaffolds as novel α-amylase inhibitors: QSAR, molecular docking, simulation and pharmacokinetic studies 探索 2-芳基苯并咪唑支架作为新型 α 淀粉酶抑制剂的潜力：QSAR、分子对接、模拟和药代动力学研究
In silico pharmacology Pub Date : 2024-04-11 DOI: 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}
引用次数: 0
Abatement of the binding of human hexokinase II enzyme monomers by in-silico method with the design of inhibitory peptides 通过设计抑制性肽的硅内法减弱人己糖激酶 II 酶单体的结合力
In silico pharmacology Pub Date : 2024-04-11 DOI: 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}
引用次数: 0
Discovery of potential epidermal growth factor receptor inhibitors from black pepper for the treatment of lung cancer: an in-silico approach 从黑胡椒中发现用于治疗肺癌的潜在表皮生长因子受体抑制剂：一种内模拟方法
In silico pharmacology Pub Date : 2024-04-08 DOI: 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}
引用次数: 0
Phytochemical identification and in silico elucidation of interactions of bioactive compounds from Citrullus lanatus with androgen receptor towards prostate cancer treatment 植物化学鉴定和硅学方法阐释西兰花中的生物活性化合物与雄激素受体在治疗前列腺癌方面的相互作用
In silico pharmacology Pub Date : 2024-04-07 DOI: 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}
引用次数: 0
Exploring the anticancer potential of fluoro flavone analogues: insights from molecular docking and dynamics studies with Aurora Kinase B 探索氟黄酮类似物的抗癌潜力：与极光激酶 B 进行分子对接和动力学研究的启示
In silico pharmacology Pub Date : 2024-04-07 DOI: 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}
引用次数: 0
Computational inhibition of S100A8 (calgranulin A) as a potential non-invasive biomarker for rheumatoid arthritis 通过计算抑制 S100A8（钙谷蛋白 A）作为类风湿性关节炎的潜在非侵入性生物标记物
In silico pharmacology Pub Date : 2024-04-06 DOI: 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}
引用次数: 0
Insights on the dynamic behavior of protein disulfide isomerase in the solution environment through the SAXS technique 通过 SAXS 技术深入了解蛋白质二硫异构酶在溶液环境中的动态行为
In silico pharmacology Pub Date : 2024-04-05 DOI: 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}
引用次数: 0
A molecular docking exploration of the large extracellular loop of tetraspanin CD81 with small molecules 四跨蛋白 CD81 细胞外大环与小分子的分子对接研究
In silico pharmacology Pub Date : 2024-04-05 DOI: 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}
引用次数: 0
In vitro combination effects of plant-derived quercetin with synthetic bicalutamide on prostate cancer and normal cell lines: in silico comparison. 植物提取的槲皮素与合成的比卡鲁胺对前列腺癌和正常细胞株的体外联合作用：硅学比较。
In silico pharmacology Pub Date : 2024-03-29 eCollection Date: 2024-01-01 DOI: 10.1007/s40203-024-00192-6
Mary Shobha Rani Inala, Kiranmayee Pamidimukkala
{"title":"In vitro combination effects of plant-derived quercetin with synthetic bicalutamide on prostate cancer and normal cell lines: in silico comparison.","authors":"Mary Shobha Rani Inala, Kiranmayee Pamidimukkala","doi":"10.1007/s40203-024-00192-6","DOIUrl":"10.1007/s40203-024-00192-6","url":null,"abstract":"<p><p>Prostate cancer is the second most frequent and the fifth greatest cause of death in men. Although diet has been connected to the prevalence of cancer in addition to other factors, the relation between cancer and prevention is weak. Treatment options are at risk due to cell resistance. To identify new combinations, we tried plant-derived quercetin with bicalutamide on cell lines. To determine the cytotoxicity and apoptotic potential of plant-derived quercetin and its combination, MTT [3-(4,5-dimethylthiazol-2-yl)-2,5 diphenyl tetrazolium bromide] and dual stain assays were performed. In silico protein-ligand interaction was performed to support the in vitro findings. A thin layer, column, and high-performance chromatography were used to purify quercetin along with an authentic sample. In the cytotoxic study, quercetin was minimized by 80% similar to bicalutamide and a combination of quercetin and bicalutamide by 50% when compared to controls by 2%. Quercetin and bicalutamide showed a similar binding affinity for androgen receptors (9.7 and 9.8), hub genes (10.8 and 10.0), and a few other PCa-related genes (9.4 and 9.1). We propose to conclude that the combination of quercetin plus bicalutamide can be used for chemotherapy if additional in vivo studies are conducted. The intake of foods high in polyphenolic compounds can help to prevent prostate cancer. Examination of quercetin on several cell lines will provide a definite conclusion to combat cancers.</p>","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":"12 1","pages":"22"},"PeriodicalIF":0.0,"publicationDate":"2024-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10980673/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140338312","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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