Pub Date : 2023-12-09DOI: 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}
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...
{"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}
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...
{"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}
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. ...
{"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}
Pub Date : 2023-12-08DOI: 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
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...
{"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}
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...
{"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}
Pub Date : 2023-12-08DOI: 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}
Pub Date : 2023-12-08DOI: 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}
Pub Date : 2023-12-08DOI: 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}
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...
{"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}
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