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Journal of Biomolecular Structure and Dynamics最新文献

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Theoretical characterization and biological activity investigation of indirubins, cyclin dependent kinases inhibitors 细胞周期蛋白依赖性激酶抑制剂吲哚鲁宾的理论表征和生物活性研究
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-15 DOI: 10.1080/07391102.2023.2294182
Khadidja Adjir, Amina C. Berrekhchi-Berrahma, Majda Sekkal-Rahal
{"title":"Theoretical characterization and biological activity investigation of indirubins, cyclin dependent kinases inhibitors","authors":"Khadidja Adjir, Amina C. Berrekhchi-Berrahma, Majda Sekkal-Rahal","doi":"10.1080/07391102.2023.2294182","DOIUrl":"https://doi.org/10.1080/07391102.2023.2294182","url":null,"abstract":"Up to now, significant research efforts have been directed towards investigating indirubin and its derivatives as potential candidates for developing new compounds with multiple biological activiti...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"7 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680677","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
Integrated spectroscopic and MD simulation approach to decipher the effect of pH on the structure function of Staphylococcus aureus thymidine kinase 综合光谱和 MD 模拟方法破解 pH 值对金黄色葡萄球菌胸苷激酶结构功能的影响
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-15 DOI: 10.1080/07391102.2023.2293270
Anam Ashraf, Mohammad Ahmad, Richard Mariadasse, Monis Ali Khan, Saba Noor, Asimul Islam, Md. Imtaiyaz Hassan
{"title":"Integrated spectroscopic and MD simulation approach to decipher the effect of pH on the structure function of Staphylococcus aureus thymidine kinase","authors":"Anam Ashraf, Mohammad Ahmad, Richard Mariadasse, Monis Ali Khan, Saba Noor, Asimul Islam, Md. Imtaiyaz Hassan","doi":"10.1080/07391102.2023.2293270","DOIUrl":"https://doi.org/10.1080/07391102.2023.2293270","url":null,"abstract":"Staphylococcus aureus is a major human pathogen responsible for a variety of clinical infections, becoming increasingly resistant to antibiotics. To address this challenge, there is a need to ident...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"32 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680698","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 the antiviral activity of α-ketoamides compounds through electronic structure calculations: a structure-activity relationship study 通过电子结构计算探索α-酮酰胺化合物的抗病毒活性：结构-活性关系研究
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-15 DOI: 10.1080/07391102.2023.2294380
Augusto Cisconi Deienno, Ramon Hernany Martins Gomes, André Luis Debiaso Rossi, Rafael Plana Simões, Augusto Batagin-Neto
{"title":"Exploring the antiviral activity of α-ketoamides compounds through electronic structure calculations: a structure-activity relationship study","authors":"Augusto Cisconi Deienno, Ramon Hernany Martins Gomes, André Luis Debiaso Rossi, Rafael Plana Simões, Augusto Batagin-Neto","doi":"10.1080/07391102.2023.2294380","DOIUrl":"https://doi.org/10.1080/07391102.2023.2294380","url":null,"abstract":"In recent years, the scientific community has worked intensively in the search and development of new drugs to suppress viral infections, such as COVID-19. In fact, a number of active compounds hav...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"2 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680689","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
Monoterpenes as potential antifungal molecules against Candida cell membranes: in-vitro and in-silico studies 单萜作为抗念珠菌细胞膜的潜在抗真菌分子：体外和体内研究
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-15 DOI: 10.1080/07391102.2023.2294183
Nafis Raj, Khalid Umar Fakhri, Prerna Pathak, Saiema Ahmedi, Nikhat Manzoor
{"title":"Monoterpenes as potential antifungal molecules against Candida cell membranes: in-vitro and in-silico studies","authors":"Nafis Raj, Khalid Umar Fakhri, Prerna Pathak, Saiema Ahmedi, Nikhat Manzoor","doi":"10.1080/07391102.2023.2294183","DOIUrl":"https://doi.org/10.1080/07391102.2023.2294183","url":null,"abstract":"Azoles are the frequently used antifungal drugs that target the enzyme lanosterol 14 α-demethylase (erg11p). This enzyme plays a vital role in ergosterol biosynthesis and hence maintainenance of ce...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"28 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680559","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
Integrating machine learning and high throughput screening for the discovery of allosteric AKT1 inhibitors 整合机器学习和高通量筛选技术以发现异构 AKT1 抑制剂
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-14 DOI: 10.1080/07391102.2023.2293265
Keerthana Karunakaran, Rajiniraja Muniyan
{"title":"Integrating machine learning and high throughput screening for the discovery of allosteric AKT1 inhibitors","authors":"Keerthana Karunakaran, Rajiniraja Muniyan","doi":"10.1080/07391102.2023.2293265","DOIUrl":"https://doi.org/10.1080/07391102.2023.2293265","url":null,"abstract":"Evidence from clinical and experimental investigations reveals the role of AKT in oral cancer, which has led to the development of therapeutic and pharmacological medications for inhibiting AKT pro...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"08 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629460","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 estimation of physiochemical properties of bladder cancer drugs via degree-based chemical bonding topological descriptors 通过基于度的化学键拓扑描述符评估膀胱癌药物的理化性质
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-14 DOI: 10.1080/07391102.2023.2292792
Abdul Rauf Khan, Nadeem Ul Hassan Awan, Fairouz Tchier, Saeed D. Alahmari, Ashjan F. Khalel, Shahid Hussain
{"title":"An estimation of physiochemical properties of bladder cancer drugs via degree-based chemical bonding topological descriptors","authors":"Abdul Rauf Khan, Nadeem Ul Hassan Awan, Fairouz Tchier, Saeed D. Alahmari, Ashjan F. Khalel, Shahid Hussain","doi":"10.1080/07391102.2023.2292792","DOIUrl":"https://doi.org/10.1080/07391102.2023.2292792","url":null,"abstract":"The use of topological descriptors remains a significant approach due to numerous advances in the field of drug design. Descriptors provide numerical representations of a molecule’s chemical charac...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"24 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629195","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
The effect of double (S238F/W159H) mutations on the structure and dynamics of PET degrading enzyme 双（S238F/W159H）突变对 PET 降解酶结构和动力学的影响
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-14 DOI: 10.1080/07391102.2023.2292292
Anil Ranu Mhashal, Neeraj Kumar T, Nitheeshkumar Kumar, Anshul Singhal, Akash Ravandur, Pandian Sokkar, Naveen Kulkarni
{"title":"The effect of double (S238F/W159H) mutations on the structure and dynamics of PET degrading enzyme","authors":"Anil Ranu Mhashal, Neeraj Kumar T, Nitheeshkumar Kumar, Anshul Singhal, Akash Ravandur, Pandian Sokkar, Naveen Kulkarni","doi":"10.1080/07391102.2023.2292292","DOIUrl":"https://doi.org/10.1080/07391102.2023.2292292","url":null,"abstract":"Polyethylene terephthalate (PET) is one of the highly produced synthetic polymers worldwide and had acquired attention due to its impact resistance, high clarity, and light weight. PET has become t...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"7 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629364","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
Synthesis, molecular modelling and pharmacological evaluation of novel indole-thiazolidinedione based hybrid analogues as potential pancreatic lipase inhibitors 作为潜在胰脂肪酶抑制剂的新型吲哚-噻唑烷二酮混合类似物的合成、分子建模和药理学评价
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-14 DOI: 10.1080/07391102.2023.2293255
Ginson George, Prashant S. Auti, Pracheta Sengupta, Nisha Yadav, Atish T. Paul
{"title":"Synthesis, molecular modelling and pharmacological evaluation of novel indole-thiazolidinedione based hybrid analogues as potential pancreatic lipase inhibitors","authors":"Ginson George, Prashant S. Auti, Pracheta Sengupta, Nisha Yadav, Atish T. Paul","doi":"10.1080/07391102.2023.2293255","DOIUrl":"https://doi.org/10.1080/07391102.2023.2293255","url":null,"abstract":"A series of novel indole-thiazolidinedione hybrid analogues (7a to 7 u) were synthesised, characterised and evaluated for their potential Pancreatic Lipase (PL) inhibition. Amongst the screened ana...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680697","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 new small molecule allosteric SHP2 inhibitor through pharmacophore-based virtual screening, molecular docking, molecular dynamics simulation studies, synthesis and in vitro evaluation 通过基于药效学的虚拟筛选、分子对接、分子动力学模拟研究、合成和体外评估，鉴定新的小分子异位SHP2抑制剂
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-14 DOI: 10.1080/07391102.2023.2291733
Rangan Mitra, Sandeep Kumar, Senthil Raja Ayyannan
{"title":"Identification of new small molecule allosteric SHP2 inhibitor through pharmacophore-based virtual screening, molecular docking, molecular dynamics simulation studies, synthesis and in vitro evaluation","authors":"Rangan Mitra, Sandeep Kumar, Senthil Raja Ayyannan","doi":"10.1080/07391102.2023.2291733","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291733","url":null,"abstract":"Src homology-2 (SH2) domain-containing phosphatase-2 (SHP2) is the first identified protooncogene and is a promising target for developing small molecule inhibitors as cancer chemotherapeutic agent...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"67 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629067","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
Elaborated pseudoknots that stimulate −1 programmed ribosomal frameshifting or stop codon readthrough in RNA viruses 在 RNA 病毒中刺激-1 程序核糖体框架转换或终止密码子读取的精心设计的伪核
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-14 DOI: 10.1080/07391102.2023.2292296
Xiaolan Huang, Zhihua Du
{"title":"Elaborated pseudoknots that stimulate −1 programmed ribosomal frameshifting or stop codon readthrough in RNA viruses","authors":"Xiaolan Huang, Zhihua Du","doi":"10.1080/07391102.2023.2292296","DOIUrl":"https://doi.org/10.1080/07391102.2023.2292296","url":null,"abstract":"Pseudoknots assume various functions including stimulation of −1 programmed ribosomal frameshifting (PRF) or stop codon readthrough (SCR) in RNA viruses. These pseudoknots vary greatly in sizes and...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"2 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629076","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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