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Journal of Biomolecular Structure and Dynamics最新文献

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Design of new small molecules derived from indolin-2-one as potent TRKs inhibitors using a computer-aided drug design approach 用计算机辅助药物设计方法设计出提取自吲哚啉-2-酮的新小分子，作为有效的 TRKs 抑制剂
Journal of Biomolecular Structure and Dynamics Pub Date : 2024-01-13 DOI: 10.1080/07391102.2024.2302944
Rachid Haloui, Khaoula Mkhayar, Ossama Daoui, Kaouakeb El Khattabi, Abdelmoula El abbouchi, Samir Chtita, Souad Elkhattabi
{"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}
引用次数: 0
Inhibition of respiratory syncytial virus by Daclatasvir and its derivatives: synthesis of computational derivatives as a new drug development 达卡他韦及其衍生物对呼吸道合胞病毒的抑制作用：作为新药开发的计算衍生物的合成
Journal of Biomolecular Structure and Dynamics Pub Date : 2024-01-13 DOI: 10.1080/07391102.2023.2300408
Debanjan Mitra, Shagufta Afreen, Pradeep K. Das Mohapatra, Mohnad Abdalla
{"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}
引用次数: 0
Revealing curcumin therapeutic targets on SRC, PPARG, MAPK8 and HSP90 as liver cirrhosis therapy based on comprehensive bioinformatic study 基于综合生物信息学研究揭示姜黄素治疗肝硬化的 SRC、PPARG、MAPK8 和 HSP90 靶点
Journal of Biomolecular Structure and Dynamics Pub Date : 2024-01-12 DOI: 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
{"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}
引用次数: 0
Bioactivity predictions and virtual screening using machine learning predictive model 利用机器学习预测模型进行生物活性预测和虚拟筛选
Journal of Biomolecular Structure and Dynamics Pub Date : 2024-01-12 DOI: 10.1080/07391102.2023.2300132
Noor Fatima Siddiqui, Pinky Vishwakarma, Shikha Thakur, Hemant R. Jadhav
{"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}
引用次数: 0
Beyond traditional medications: exploring novel and potential inhibitors of trypanothione reductase (LmTr) of Leishmania parasites 超越传统药物：探索新型和潜在的利什曼寄生虫胰硫还原酶（LmTr）抑制剂
Journal of Biomolecular Structure and Dynamics Pub Date : 2024-01-04 DOI: 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
{"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}
引用次数: 0
An energy-aware heart disease prediction system using ESMO and optimal deep learning model for healthcare monitoring in IoT 使用 ESMO 和最佳深度学习模型的能量感知心脏病预测系统，用于物联网中的医疗保健监测
Journal of Biomolecular Structure and Dynamics Pub Date : 2024-01-02 DOI: 10.1080/07391102.2023.2298736
M. Sornalakshmi, J. Jude Moses Anto Devakanth, R. Rajalakshmi, P. Velmurugadass
{"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}
引用次数: 0
Hexadecanoic acid analogs as potential CviR-mediated quorum sensing inhibitors in Chromobacterium violaceum: an in silico study 作为潜在的 CviR 介导的法定量传感抑制剂的十六烷酸类似物：一项硅学研究
Journal of Biomolecular Structure and Dynamics Pub Date : 2024-01-02 DOI: 10.1080/07391102.2023.2299945
Renganathan Senthil, Govindaraju Archunan, Dharmaraj Vithya, Konda Mani Saravanan
{"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}
引用次数: 0
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 将生姜植物化合物作为治疗耐多药肺炎克雷伯氏菌感染的 AcrB 潜在抑制剂的分子对接、分子动力学模拟和 MM/PBSA 分析
Journal of Biomolecular Structure and Dynamics Pub Date : 2024-01-02 DOI: 10.1080/07391102.2023.2299741
Maheswata Sahoo, Dibyajyoti Uttameswar Behera, Mahendra Gaur, Enketeswara Subudhi
{"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}
引用次数: 0
Unearthing the inhibitory potential of phytochemicals from Lawsonia inermis L. and some drugs against dengue virus protein NS1: an in silico approach 揭示茵陈中的植物化学物质和一些药物对登革热病毒蛋白 NS1 的抑制潜力：一种硅学方法
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-29 DOI: 10.1080/07391102.2023.2298730
Debapriya Das, Bidisha Mallick, Suchita Sinha, Sayak Ganguli, Dipu Samanta, Rajat Banerjee, Debleena Roy
{"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}
引用次数: 0
Apigenin exerts anti-cancer effects in colon cancer by targeting HSP90AA1 芹菜素通过靶向 HSP90AA1 在结肠癌中发挥抗癌作用
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-29 DOI: 10.1080/07391102.2023.2299305
Arindam Sain, Dipshikha Khamrai, Thirukumaran Kandasamy, Debdut Naskar
{"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}
引用次数: 0
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