Pub Date : 2024-01-13DOI: 10.1080/07391102.2024.2302944
Rachid Haloui, Khaoula Mkhayar, Ossama Daoui, Kaouakeb El Khattabi, Abdelmoula El abbouchi, Samir Chtita, Souad Elkhattabi
Tropomyosin receptor kinase (TRKs) enzymes are responsible for cancers associated with the neurotrophic tyrosine kinase receptor gene fusion and are identified as effective targets for anticancer d...
{"title":"Design of new small molecules derived from indolin-2-one as potent TRKs inhibitors using a computer-aided drug design approach","authors":"Rachid Haloui, Khaoula Mkhayar, Ossama Daoui, Kaouakeb El Khattabi, Abdelmoula El abbouchi, Samir Chtita, Souad Elkhattabi","doi":"10.1080/07391102.2024.2302944","DOIUrl":"https://doi.org/10.1080/07391102.2024.2302944","url":null,"abstract":"Tropomyosin receptor kinase (TRKs) enzymes are responsible for cancers associated with the neurotrophic tyrosine kinase receptor gene fusion and are identified as effective targets for anticancer d...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"54 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139462095","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 : 2024-01-13DOI: 10.1080/07391102.2023.2300408
Debanjan Mitra, Shagufta Afreen, Pradeep K. Das Mohapatra, Mohnad Abdalla
The most common cause of respiratory tract illness in newborns and young children is the respiratory syncytial virus (RSV). There is no approved vaccination or specific antiviral medication for RSV...
{"title":"Inhibition of respiratory syncytial virus by Daclatasvir and its derivatives: synthesis of computational derivatives as a new drug development","authors":"Debanjan Mitra, Shagufta Afreen, Pradeep K. Das Mohapatra, Mohnad Abdalla","doi":"10.1080/07391102.2023.2300408","DOIUrl":"https://doi.org/10.1080/07391102.2023.2300408","url":null,"abstract":"The most common cause of respiratory tract illness in newborns and young children is the respiratory syncytial virus (RSV). There is no approved vaccination or specific antiviral medication for RSV...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"56 ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139462093","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 : 2024-01-12DOI: 10.1080/07391102.2023.2301534
Khalish Arsy Al Khairy Siregar, Putri Hawa Syaifie, Muhammad Miftah Jauhar, Adzani Gaisani Arda, Nurul Taufiqu Rochman, Paula Mariana Kustiawan, Etik Mardliyati
Cirrhosis naturally progresses through three stages: compensated, decompensated, and late decompensated, which carry an elevated risk of death. Although curcumin’s anti-cirrhosis effects have been ...
{"title":"Revealing curcumin therapeutic targets on SRC, PPARG, MAPK8 and HSP90 as liver cirrhosis therapy based on comprehensive bioinformatic study","authors":"Khalish Arsy Al Khairy Siregar, Putri Hawa Syaifie, Muhammad Miftah Jauhar, Adzani Gaisani Arda, Nurul Taufiqu Rochman, Paula Mariana Kustiawan, Etik Mardliyati","doi":"10.1080/07391102.2023.2301534","DOIUrl":"https://doi.org/10.1080/07391102.2023.2301534","url":null,"abstract":"Cirrhosis naturally progresses through three stages: compensated, decompensated, and late decompensated, which carry an elevated risk of death. Although curcumin’s anti-cirrhosis effects have been ...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"65 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139462033","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 : 2024-01-12DOI: 10.1080/07391102.2023.2300132
Noor Fatima Siddiqui, Pinky Vishwakarma, Shikha Thakur, Hemant R. Jadhav
Recently, there has been significant attention on machine learning algorithms for predictive modeling. Prediction models for enzyme inhibitors are limited, and it is essential to account for chemic...
{"title":"Bioactivity predictions and virtual screening using machine learning predictive model","authors":"Noor Fatima Siddiqui, Pinky Vishwakarma, Shikha Thakur, Hemant R. Jadhav","doi":"10.1080/07391102.2023.2300132","DOIUrl":"https://doi.org/10.1080/07391102.2023.2300132","url":null,"abstract":"Recently, there has been significant attention on machine learning algorithms for predictive modeling. Prediction models for enzyme inhibitors are limited, and it is essential to account for chemic...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"164 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139465345","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 : 2024-01-04DOI: 10.1080/07391102.2023.2300062
Muhammad Sarfraz, M. Afroz Bakht, Mohammed Sanad Alshammari, Mohammad Alrofaidi, Abdullah R. Alzahrani, Lina Eltaib, Syed Mohammed Basheeruddin Asdaq, Faris F. Aba Alkhayl, Abida, Mohd Imran
The trypanothione reductase enzyme, which neutralizes the reactive oxygen species produced inside the macrophages to kill the parasites, is one of the evasion strategies Leishmania uses to survive ...
{"title":"Beyond traditional medications: exploring novel and potential inhibitors of trypanothione reductase (LmTr) of Leishmania parasites","authors":"Muhammad Sarfraz, M. Afroz Bakht, Mohammed Sanad Alshammari, Mohammad Alrofaidi, Abdullah R. Alzahrani, Lina Eltaib, Syed Mohammed Basheeruddin Asdaq, Faris F. Aba Alkhayl, Abida, Mohd Imran","doi":"10.1080/07391102.2023.2300062","DOIUrl":"https://doi.org/10.1080/07391102.2023.2300062","url":null,"abstract":"The trypanothione reductase enzyme, which neutralizes the reactive oxygen species produced inside the macrophages to kill the parasites, is one of the evasion strategies Leishmania uses to survive ...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139103166","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 : 2024-01-02DOI: 10.1080/07391102.2023.2298736
M. Sornalakshmi, J. Jude Moses Anto Devakanth, R. Rajalakshmi, P. Velmurugadass
The Internet of Things (IoT), which provides seamless connectivity between people and things, improves our quality of life. In the medical field, predictive analytics can help transform a reactive ...
{"title":"An energy-aware heart disease prediction system using ESMO and optimal deep learning model for healthcare monitoring in IoT","authors":"M. Sornalakshmi, J. Jude Moses Anto Devakanth, R. Rajalakshmi, P. Velmurugadass","doi":"10.1080/07391102.2023.2298736","DOIUrl":"https://doi.org/10.1080/07391102.2023.2298736","url":null,"abstract":"The Internet of Things (IoT), which provides seamless connectivity between people and things, improves our quality of life. In the medical field, predictive analytics can help transform a reactive ...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"5 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139077426","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}
Chromobacterium violaceum is a Gram-negative, rod-shaped and opportunistic human pathogen. C. violaceum is resistant to various antibiotics due to the production of quorum sensing (QS)-controlled v...
{"title":"Hexadecanoic acid analogs as potential CviR-mediated quorum sensing inhibitors in Chromobacterium violaceum: an in silico study","authors":"Renganathan Senthil, Govindaraju Archunan, Dharmaraj Vithya, Konda Mani Saravanan","doi":"10.1080/07391102.2023.2299945","DOIUrl":"https://doi.org/10.1080/07391102.2023.2299945","url":null,"abstract":"Chromobacterium violaceum is a Gram-negative, rod-shaped and opportunistic human pathogen. C. violaceum is resistant to various antibiotics due to the production of quorum sensing (QS)-controlled v...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139080215","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 emergence of Multidrug resistance (MDR) in human pathogens has defected the existing antibiotics and compelled us to understand more about the basic science behind alternate anti-infective drug...
{"title":"Molecular docking, molecular dynamics simulation, and MM/PBSA analysis of ginger phytocompounds as a potential inhibitor of AcrB for treating multidrug-resistant Klebsiella pneumoniae infections","authors":"Maheswata Sahoo, Dibyajyoti Uttameswar Behera, Mahendra Gaur, Enketeswara Subudhi","doi":"10.1080/07391102.2023.2299741","DOIUrl":"https://doi.org/10.1080/07391102.2023.2299741","url":null,"abstract":"The emergence of Multidrug resistance (MDR) in human pathogens has defected the existing antibiotics and compelled us to understand more about the basic science behind alternate anti-infective drug...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"25 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139077668","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 : 2023-12-29DOI: 10.1080/07391102.2023.2298730
Debapriya Das, Bidisha Mallick, Suchita Sinha, Sayak Ganguli, Dipu Samanta, Rajat Banerjee, Debleena Roy
Dengue has received the status of an epidemic and endemic disease, with countless number of infections every year. Due to the unreliability of vaccines and non-specificity of drugs, it becomes nece...
{"title":"Unearthing the inhibitory potential of phytochemicals from Lawsonia inermis L. and some drugs against dengue virus protein NS1: an in silico approach","authors":"Debapriya Das, Bidisha Mallick, Suchita Sinha, Sayak Ganguli, Dipu Samanta, Rajat Banerjee, Debleena Roy","doi":"10.1080/07391102.2023.2298730","DOIUrl":"https://doi.org/10.1080/07391102.2023.2298730","url":null,"abstract":"Dengue has received the status of an epidemic and endemic disease, with countless number of infections every year. Due to the unreliability of vaccines and non-specificity of drugs, it becomes nece...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"17 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139069462","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}
Apigenin, a flavonoid, has shown early promise in colon cancer (CC); thus, exploring potential mechanisms of Apigenin is obligatory. In this study, shared targets of Apigenin and CC were identified...
{"title":"Apigenin exerts anti-cancer effects in colon cancer by targeting HSP90AA1","authors":"Arindam Sain, Dipshikha Khamrai, Thirukumaran Kandasamy, Debdut Naskar","doi":"10.1080/07391102.2023.2299305","DOIUrl":"https://doi.org/10.1080/07391102.2023.2299305","url":null,"abstract":"Apigenin, a flavonoid, has shown early promise in colon cancer (CC); thus, exploring potential mechanisms of Apigenin is obligatory. In this study, shared targets of Apigenin and CC were identified...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"13 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139069410","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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