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Journal of Biomolecular Structure and Dynamics最新文献

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Investigating the multitargeted anti-diabetic potential of cucurbitane-type triterpenoid from Momordica charantia : an LC-MS, docking-based MMGBSA and MD simulation study 从 Momordica charantia 发掘葫芦巴三萜类化合物的多靶点抗糖尿病潜力：一项基于 LC-MS、对接 MMGBSA 和 MD 模拟的研究
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-09 DOI: 10.1080/07391102.2023.2291174
Samson O. Famuyiwa, Shaban Ahmad, Katherine O. Olufolabo, E. A. Olanudun, Nagmi Bano, S. Oguntimehin, S. A. Adesida, Esther I. Oyelekan, K. Raza, Kolade O. Faloye
{"title":"Investigating the multitargeted anti-diabetic potential of cucurbitane-type triterpenoid from\u0000 Momordica charantia\u0000 : an LC-MS, docking-based MMGBSA and MD simulation study","authors":"Samson O. Famuyiwa, Shaban Ahmad, Katherine O. Olufolabo, E. A. Olanudun, Nagmi Bano, S. Oguntimehin, S. A. Adesida, Esther I. Oyelekan, K. Raza, Kolade O. Faloye","doi":"10.1080/07391102.2023.2291174","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291174","url":null,"abstract":"","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"6 19","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138585862","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
Crystallographic mining driven computer-guided approach to identify the ASK1 inhibitor likely to perturb the catalytic region 晶体学挖掘驱动计算机辅助方法确定可能扰动催化区的 ASK1 抑制剂
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-09 DOI: 10.1080/07391102.2023.2291545
Mohamad Haider, Shilpa Sharma, Ashish Kumar Agrahari, Madhu Dikshit, Dharam Pal Pathak, Shailendra Asthana
{"title":"Crystallographic mining driven computer-guided approach to identify the ASK1 inhibitor likely to perturb the catalytic region","authors":"Mohamad Haider, Shilpa Sharma, Ashish Kumar Agrahari, Madhu Dikshit, Dharam Pal Pathak, Shailendra Asthana","doi":"10.1080/07391102.2023.2291545","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291545","url":null,"abstract":"The pathological levels of reactive oxygen species (ROS) and oxidative stress has been recognized as a critical driver for inflammatory disorders. Apoptosis signal-regulating kinase 1 (ASK1) has be...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"29 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138563511","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
Network pharmacology and bioinformatics based investigation of Phyllanthus fraternus: herb-drug interaction study 基于网络药理学和生物信息学的菲叶兰研究：草药-药物相互作用研究
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-09 DOI: 10.1080/07391102.2023.2291167
Joyeeta Das, Ravi Adinarayan Somabattini, Nikita Chhabra, Partha Pratim Roy, Rakibul Islam, Devendra Kumar Dhaked, Satheesh Kumar Nanjappan
{"title":"Network pharmacology and bioinformatics based investigation of Phyllanthus fraternus: herb-drug interaction study","authors":"Joyeeta Das, Ravi Adinarayan Somabattini, Nikita Chhabra, Partha Pratim Roy, Rakibul Islam, Devendra Kumar Dhaked, Satheesh Kumar Nanjappan","doi":"10.1080/07391102.2023.2291167","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291167","url":null,"abstract":"Phyllanthus fraternus (PF), a plant from the Euphorbiaceae family, is used extensively in ayurvedic formulations for its significant medicinal properties. When PF is administered alongside conventi...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"55 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138563509","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
Identification of potential novel inhibitors against the SARS-CoV-2 spike protein: targeting RBD and ACE2 interaction 鉴定针对 SARS-CoV-2 穗状病毒蛋白的潜在新型抑制剂：以 RBD 和 ACE2 的相互作用为目标
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-08 DOI: 10.1080/07391102.2023.2291161
Jyoti Verma, Pragyan Parimita Rath, Samudrala Gourinath, Naidu Subbarao
{"title":"Identification of potential novel inhibitors against the SARS-CoV-2 spike protein: targeting RBD and ACE2 interaction","authors":"Jyoti Verma, Pragyan Parimita Rath, Samudrala Gourinath, Naidu Subbarao","doi":"10.1080/07391102.2023.2291161","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291161","url":null,"abstract":"The SARS-CoV-2, responsible for the COVID-19 pandemic has wrecked devastation throughout the globe. The SARS-CoV-2 spike (S) glycoprotein plays crucial role in virus attachment, fusion, and entry. ...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"4 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138563240","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 development of potential InhA inhibitors through 3D-QSAR analysis, virtual screening and molecular dynamics 通过三维-QSAR分析、虚拟筛选和分子动力学，对潜在的InhA抑制剂进行硅学开发
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-08 DOI: 10.1080/07391102.2023.2291549
Vaishnav Bhaskar, Sunil Kumar, Aathira Sujathan Nair, S. Gokul, Prayaga Rajappan Krishnendu, Sonu Benny, C. T. Amrutha, Deepthi S. Manisha, Vaishnavi Bhaskar, Subin Mary Zachariah, T. P. Aneesh, Mohamed A. Abdelgawad, Mohammed M. Ghoneim, Leena K. Pappachen, Orazio Nicolotti, Bijo Mathew
{"title":"In silico development of potential InhA inhibitors through 3D-QSAR analysis, virtual screening and molecular dynamics","authors":"Vaishnav Bhaskar, Sunil Kumar, Aathira Sujathan Nair, S. Gokul, Prayaga Rajappan Krishnendu, Sonu Benny, C. T. Amrutha, Deepthi S. Manisha, Vaishnavi Bhaskar, Subin Mary Zachariah, T. P. Aneesh, Mohamed A. Abdelgawad, Mohammed M. Ghoneim, Leena K. Pappachen, Orazio Nicolotti, Bijo Mathew","doi":"10.1080/07391102.2023.2291549","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291549","url":null,"abstract":"Tuberculosis is one of the most ancient infectious diseases known to mankind predating upper Paleolithic era. In the current scenario, treatment of drug resistance tuberculosis is the major challen...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"110 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138563508","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 dynamics simulations suggest novel allosteric modes in the Hsp70 chaperone protein 分子动力学模拟揭示了 Hsp70 合子蛋白的新型异构模式
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-08 DOI: 10.1080/07391102.2023.2290618
Farindra Kumar Mahto, Akash Bhattacharya, Swati Bhattacharya
{"title":"Molecular dynamics simulations suggest novel allosteric modes in the Hsp70 chaperone protein","authors":"Farindra Kumar Mahto, Akash Bhattacharya, Swati Bhattacharya","doi":"10.1080/07391102.2023.2290618","DOIUrl":"https://doi.org/10.1080/07391102.2023.2290618","url":null,"abstract":"The Hsp70 chaperone protein system is an essential component of the protein folding and homeostasis machinery in E.Coli. Hsp70 is a three domain, 70 kDa protein which functions as an allosteric sys...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"77 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138563516","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
Identification of potential drug molecules against fibroblast growth factor receptor 3 (FGFR3) by multi-stage computational-biophysics correlate 通过多阶段计算-生物物理学相关方法鉴定抗成纤维细胞生长因子受体 3 (FGFR3) 的潜在药物分子
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-08 DOI: 10.1080/07391102.2023.2291541
Sajjad Ahmad, T. N. Almanaa, Saifullah Khan, Salma Mohammed Aljahdali, Yasir Waheed, M. Aljasir, W. Al-Megrin, Aamir Aziz, M. Ateeq, Fazli Amin, Saeed Ullah Khattak, Samira Sanami
{"title":"Identification of potential drug molecules against fibroblast growth factor receptor 3 (FGFR3) by multi-stage computational-biophysics correlate","authors":"Sajjad Ahmad, T. N. Almanaa, Saifullah Khan, Salma Mohammed Aljahdali, Yasir Waheed, M. Aljasir, W. Al-Megrin, Aamir Aziz, M. Ateeq, Fazli Amin, Saeed Ullah Khattak, Samira Sanami","doi":"10.1080/07391102.2023.2291541","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291541","url":null,"abstract":"","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"15 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138589810","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
Analysis of bioactive compounds of Olea europaea as potential inhibitors of SARS-CoV-2 main protease: a pharmacokinetics, molecular docking and molecular dynamics simulation studies 作为 SARS-CoV-2 主要蛋白酶潜在抑制剂的油橄榄生物活性化合物分析：药代动力学、分子对接和分子动力学模拟研究
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-08 DOI: 10.1080/07391102.2023.2291172
A. Almatroudi
{"title":"Analysis of bioactive compounds of\u0000 Olea europaea\u0000 as potential inhibitors of SARS-CoV-2 main protease: a pharmacokinetics, molecular docking and molecular dynamics simulation studies","authors":"A. Almatroudi","doi":"10.1080/07391102.2023.2291172","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291172","url":null,"abstract":"","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"36 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138587789","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
Identification of promising inhibitors against breast cancer disease by targeting NUDIX hydrolase 5 (NUDT5) biomolecule 通过靶向 NUDIX水解酶5（NUDT5）生物分子鉴定有希望的乳腺癌疾病抑制剂
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-08 DOI: 10.1080/07391102.2023.2291175
N. Almansour
{"title":"Identification of promising inhibitors against breast cancer disease by targeting NUDIX hydrolase 5 (NUDT5) biomolecule","authors":"N. Almansour","doi":"10.1080/07391102.2023.2291175","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291175","url":null,"abstract":"","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"33 31","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138588845","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
Elucidating specific interactions for designing novel pyrrolamide derivatives as potential GyrB inhibitors based on ab initio fragment molecular orbital calculations 基于ab initio片段分子轨道计算，阐明设计新型吡咯酰胺衍生物作为潜在GyrB抑制剂的特定相互作用
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-08 DOI: 10.1080/07391102.2023.2291178
Paptawan Thongdee, Yoshinobu Nagura, Haruna Sabishiro, Naruedon Phusi, Darunee Sukchit, Pharit Kamsri, Auradee Punkvang, Khomson Suttisintong, Pornpan Pungpo, Noriyuki Kurita
{"title":"Elucidating specific interactions for designing novel pyrrolamide derivatives as potential GyrB inhibitors based on ab initio fragment molecular orbital calculations","authors":"Paptawan Thongdee, Yoshinobu Nagura, Haruna Sabishiro, Naruedon Phusi, Darunee Sukchit, Pharit Kamsri, Auradee Punkvang, Khomson Suttisintong, Pornpan Pungpo, Noriyuki Kurita","doi":"10.1080/07391102.2023.2291178","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291178","url":null,"abstract":"Tuberculosis (TB), the second leading infectious killer, causes serious public health problems worldwide. To develop novel anti-TB agents, many biochemical studies have targeted the subunit B of DN...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"72 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138563205","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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