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Journal of Biomolecular Structure and Dynamics最新文献

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Molecular dynamics simulations and MM-GBSA reveal a novel small molecule against Flu A RNA-dependent RNA polymerase 分子动力学模拟和 MM-GBSA 揭示了一种针对流感 A RNA 依赖性 RNA 聚合酶的新型小分子
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-13 DOI: 10.1080/07391102.2023.2293263
Ahmed Samir, Wael M. Elshemey, Abdo A. Elfiky
{"title":"Molecular dynamics simulations and MM-GBSA reveal a novel small molecule against Flu A RNA-dependent RNA polymerase","authors":"Ahmed Samir, Wael M. Elshemey, Abdo A. Elfiky","doi":"10.1080/07391102.2023.2293263","DOIUrl":"https://doi.org/10.1080/07391102.2023.2293263","url":null,"abstract":"The interaction between the C-terminal domain (CTD) of the polymerase acidic (PA) component of three Flu A RNA polymerases of different origins and three heptad repeats from human polymerase II CTD...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"78 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629365","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
Molecular insights into anti-Protozoal action of natural compounds against Cryptosporidium parvum: a molecular simulation study 天然化合物对副隐孢子虫抗原虫作用的分子见解：分子模拟研究
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-13 DOI: 10.1080/07391102.2023.2293277
Mohammad Raish, Ajaz Ahmad, Shahnawaz Khan, Mohd Abul Kalam
{"title":"Molecular insights into anti-Protozoal action of natural compounds against Cryptosporidium parvum: a molecular simulation study","authors":"Mohammad Raish, Ajaz Ahmad, Shahnawaz Khan, Mohd Abul Kalam","doi":"10.1080/07391102.2023.2293277","DOIUrl":"https://doi.org/10.1080/07391102.2023.2293277","url":null,"abstract":"The current study used the major target protein lactate dehydrogenase Cryptosporidium parvum to identify potential binders. Our approach was a comprehensive three-step screening of 2,569 natural co...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"10 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680876","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
Molecular insights into the differential membrane targeting of maximin 1 in prokaryotic and eukaryotic cells 原核细胞和真核细胞中 maximin 1 不同膜靶向的分子见解
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-12 DOI: 10.1080/07391102.2023.2292297
Jehoshaphat Oppong Mensah, Aaron Boakye, Michael Laryea, Edward Ntim Gasu, Lawrence Sheringham Borquaye
{"title":"Molecular insights into the differential membrane targeting of maximin 1 in prokaryotic and eukaryotic cells","authors":"Jehoshaphat Oppong Mensah, Aaron Boakye, Michael Laryea, Edward Ntim Gasu, Lawrence Sheringham Borquaye","doi":"10.1080/07391102.2023.2292297","DOIUrl":"https://doi.org/10.1080/07391102.2023.2292297","url":null,"abstract":"Antimicrobial resistance is a pressing global health concern, underscoring the need for alternative treatments. Antimicrobial peptides (AMPs) have shown promise in this regard, with maximin 1 being...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"117 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680686","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
CircRNA-miRNA-mRNA interactome analysis in endometrial cancer 子宫内膜癌中的 CircRNA-miRNA-mRNA 相互组分析
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-12 DOI: 10.1080/07391102.2023.2291834
Tikam Chand Dakal, Abhishek Kumar, Pawan Kumar Maurya
{"title":"CircRNA-miRNA-mRNA interactome analysis in endometrial cancer","authors":"Tikam Chand Dakal, Abhishek Kumar, Pawan Kumar Maurya","doi":"10.1080/07391102.2023.2291834","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291834","url":null,"abstract":"In recent years, exploring the potential of miRNAs as novel diagnostic, prognostic and diagnostic markers have gained much attention. In current study, we conducted an in-depth circRNA-miRNA-mRNA i...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"6 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680691","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
Inhibition mechanism understanding from molecular dynamics simulation of the interactions between several flavonoids and proton-dependent glucose transporter 通过分子动力学模拟了解几种黄酮类化合物与质子依赖型葡萄糖转运体之间相互作用的抑制机制
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-12 DOI: 10.1080/07391102.2023.2291544
Xianyang Zeng, Risong Na, Lianjuan Yang, Xi Zhao, Xuri Huang
{"title":"Inhibition mechanism understanding from molecular dynamics simulation of the interactions between several flavonoids and proton-dependent glucose transporter","authors":"Xianyang Zeng, Risong Na, Lianjuan Yang, Xi Zhao, Xuri Huang","doi":"10.1080/07391102.2023.2291544","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291544","url":null,"abstract":"Proton-dependent glucose transporters as important drug targets can have different protonation states and adjust their conformational state under different pHs. So based on this character, research...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"286 1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629361","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
New 1,2,3-triazoles and their oxime derivatives: AChE/BChE enzyme inhibitory and DNA binding properties 新的 1,2,3-三唑及其肟衍生物：AChE/BChE 酶抑制和 DNA 结合特性
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-12 DOI: 10.1080/07391102.2023.2292298
Ozge Gungor, Yunus Emre Veziroglu, Aysegul Kose, Seyit Ali Gungor, Muhammet Kose
{"title":"New 1,2,3-triazoles and their oxime derivatives: AChE/BChE enzyme inhibitory and DNA binding properties","authors":"Ozge Gungor, Yunus Emre Veziroglu, Aysegul Kose, Seyit Ali Gungor, Muhammet Kose","doi":"10.1080/07391102.2023.2292298","DOIUrl":"https://doi.org/10.1080/07391102.2023.2292298","url":null,"abstract":"1,2,3-Triazole compounds (1a–3a) and their oxime derivatives (1b–3b) were synthesized. The structures of these synthesized compounds were characterized using common spectroscopic methods. Crystal s...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"55 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629362","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
DeepCompoundNet: enhancing compound–protein interaction prediction with multimodal convolutional neural networks DeepCompoundNet：利用多模态卷积神经网络加强化合物-蛋白质相互作用预测
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-12 DOI: 10.1080/07391102.2023.2291829
Farnaz Palhamkhani, Milad Alipour, Abbas Dehnad, Karim Abbasi, Parvin Razzaghi, Jahan B. Ghasemi
{"title":"DeepCompoundNet: enhancing compound–protein interaction prediction with multimodal convolutional neural networks","authors":"Farnaz Palhamkhani, Milad Alipour, Abbas Dehnad, Karim Abbasi, Parvin Razzaghi, Jahan B. Ghasemi","doi":"10.1080/07391102.2023.2291829","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291829","url":null,"abstract":"Virtual screening has emerged as a valuable computational tool for predicting compound–protein interactions, offering a cost-effective and rapid approach to identifying potential candidate drug mol...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"66 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629083","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-silico characterization of a thermophilic serine protease via homology modeling, docking and molecular dynamics simulations 通过同源建模、对接和分子动力学模拟确定嗜热丝氨酸蛋白酶的特征
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-12 DOI: 10.1080/07391102.2023.2291179
Ghadir A. Jamal, Ehsan Jahangirian, Michael R. Hamblin, Masoud Shirali, Hamed Mirzaei, Hossein Tarrahimofrad
{"title":"In-silico characterization of a thermophilic serine protease via homology modeling, docking and molecular dynamics simulations","authors":"Ghadir A. Jamal, Ehsan Jahangirian, Michael R. Hamblin, Masoud Shirali, Hamed Mirzaei, Hossein Tarrahimofrad","doi":"10.1080/07391102.2023.2291179","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291179","url":null,"abstract":"One of the major categories of industrial enzymes, proteases is crucial to the survival of living things. The purpose of this research was to newly thermostable protease from the thermophilum Geoba...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"22 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629348","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 binding mechanisms of omicron spike protein with dolutegravir and etravirine by molecular dynamics simulation, principal component analysis, and free binding energy calculations 通过分子动力学模拟、主成分分析和自由结合能计算，探索 omicron spike 蛋白与多鲁曲韦和依曲韦林的结合机制
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-12 DOI: 10.1080/07391102.2023.2293278
Samia A. Elseginy
{"title":"Exploring binding mechanisms of omicron spike protein with dolutegravir and etravirine by molecular dynamics simulation, principal component analysis, and free binding energy calculations","authors":"Samia A. Elseginy","doi":"10.1080/07391102.2023.2293278","DOIUrl":"https://doi.org/10.1080/07391102.2023.2293278","url":null,"abstract":"The COVID-19 pandemic was caused by the SARS-CoV-2 virus, frequent mutations occurred to the wild-type virus resulting in evolved new variants. The WHO classified the new variants as ‘Variants of C...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"30 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629074","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 RSK1 inhibitors for cancer therapy using virtual screening, molecular docking, molecular dynamics simulation, and MM/GBSA calculations 利用虚拟筛选、分子对接、分子动力学模拟和 MM/GBSA 计算发现潜在的 RSK1 癌症治疗抑制剂
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-12 DOI: 10.1080/07391102.2023.2291830
Sevil Kalin, Ferah Comert Onder
{"title":"Discovery of potential RSK1 inhibitors for cancer therapy using virtual screening, molecular docking, molecular dynamics simulation, and MM/GBSA calculations","authors":"Sevil Kalin, Ferah Comert Onder","doi":"10.1080/07391102.2023.2291830","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291830","url":null,"abstract":"The p90 ribosomal protein S6 Kinase (RSK) family belongs to Ser/Thr protein kinases that includes four isoform RSK1-4 in mammals. The ribosomal protein S6 Kinase 1 (RSK1) is also known as ribosomal...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"98 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629087","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
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