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Journal of Biomolecular Structure and Dynamics最新文献

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Queuine as a potential multi-target drug for alzheimer’s disease: insights from protein dynamics 奎因作为治疗阿尔茨海默病的潜在多靶点药物：从蛋白质动力学中获得的启示
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-14 DOI: 10.1080/07391102.2023.2293262
Münteha Girgin, Nigar Kantarci-Carsibasi
{"title":"Queuine as a potential multi-target drug for alzheimer’s disease: insights from protein dynamics","authors":"Münteha Girgin, Nigar Kantarci-Carsibasi","doi":"10.1080/07391102.2023.2293262","DOIUrl":"https://doi.org/10.1080/07391102.2023.2293262","url":null,"abstract":"Alzheimer’s disease (AD) is a neurodegenerative disorder with a complex pathogenesis. One promising approach to treating AD is simultaneously targeting multiple aspects of the disease using a multi...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"86 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680564","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
Perusal on the role of DMF solvent and hydrogen bonding in the formation of 1D polymeric chains in mixed ligand Ni(II) complex as an anticancer agent: a computational approach 解读作为抗癌剂的混合配体 Ni(II) 复合物中 DMF 溶剂和氢键在一维聚合物链形成过程中的作用：一种计算方法
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-14 DOI: 10.1080/07391102.2023.2291543
Maithra Nagaraju, C. S. Karthik, M. K. Hema, B. S. Chethan, R. Jothi Ramalingam, Muthusamy Karnan, N. K. Lokanath
{"title":"Perusal on the role of DMF solvent and hydrogen bonding in the formation of 1D polymeric chains in mixed ligand Ni(II) complex as an anticancer agent: a computational approach","authors":"Maithra Nagaraju, C. S. Karthik, M. K. Hema, B. S. Chethan, R. Jothi Ramalingam, Muthusamy Karnan, N. K. Lokanath","doi":"10.1080/07391102.2023.2291543","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291543","url":null,"abstract":"A novel mixed ligand Ni(II) metal complex has been investigated for the modification in structural conformation, coordination bond, and noncovalent interactions. The novel Ni(II) metal complex [Ni(...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"68 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629088","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
Mimosa pudica Linn. extract improves aphrodisiac performance in diabetes-induced male Wister rats 含羞草提取物可提高糖尿病诱导的雄性威斯特大鼠的壮阳能力
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-13 DOI: 10.1080/07391102.2023.2292302
Chandrasekar Palanichamy, Damodar Nayak Ammunje, Parasuraman Pavadai, Sureshbabu Ram Kumar Pandian, Panneerselvam Theivendren, Shanmugampillai Jeyarajaguru Kabilan, Ewa Babkiewicz, Piotr Maszczyk, Selvaraj Kunjiappan
{"title":"Mimosa pudica Linn. extract improves aphrodisiac performance in diabetes-induced male Wister rats","authors":"Chandrasekar Palanichamy, Damodar Nayak Ammunje, Parasuraman Pavadai, Sureshbabu Ram Kumar Pandian, Panneerselvam Theivendren, Shanmugampillai Jeyarajaguru Kabilan, Ewa Babkiewicz, Piotr Maszczyk, Selvaraj Kunjiappan","doi":"10.1080/07391102.2023.2292302","DOIUrl":"https://doi.org/10.1080/07391102.2023.2292302","url":null,"abstract":"Male sexual dysfunction is considered one of the major consequences of diabetes mellitus. The medicinal plant, Mimosa pudica Linn. is believed to have numerous therapeutic effects, including anti-d...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"21 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680687","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
Design of small molecules for CDK-2 inhibition in colorectal cancer based on substructure search 基于子结构搜索设计抑制结直肠癌 CDK-2 的小分子化合物
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-13 DOI: 10.1080/07391102.2023.2291546
Uchechukwu C. Ogbodo, Sofela Salimat, Damilola S. Bodun, Toheeb A. Balogun, Damilola A. Omoboyowa
{"title":"Design of small molecules for CDK-2 inhibition in colorectal cancer based on substructure search","authors":"Uchechukwu C. Ogbodo, Sofela Salimat, Damilola S. Bodun, Toheeb A. Balogun, Damilola A. Omoboyowa","doi":"10.1080/07391102.2023.2291546","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291546","url":null,"abstract":"The global frequency of colorectal cancer motivates extensive drug discovery efforts. CDK2, a key member of the CDK family, has been linked to tumor progression, unregulated cell proliferation, and...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"30 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629090","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 and ADMET studies of halogenated metabolites from marine sponges as inhibitors of wild-type and mutants PBP2 in Neisseria gonorrhoeae 将海洋海绵中的卤代代谢物作为淋病奈瑟菌野生型和突变型 PBP2 抑制剂的分子对接和 ADMET 研究
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-13 DOI: 10.1080/07391102.2023.2292291
Abdullah R. Alanzi, Mohammed F. Alajmi, Moneerah J. Alqahtani
{"title":"Molecular docking and ADMET studies of halogenated metabolites from marine sponges as inhibitors of wild-type and mutants PBP2 in Neisseria gonorrhoeae","authors":"Abdullah R. Alanzi, Mohammed F. Alajmi, Moneerah J. Alqahtani","doi":"10.1080/07391102.2023.2292291","DOIUrl":"https://doi.org/10.1080/07391102.2023.2292291","url":null,"abstract":"Gonorrhoea is a sexually transmitted infection (STI) caused by the bacteria Neisseria gonorrhoeae. Gonorrhoea symptoms can vary, although roughly 50% of women and 10% of men infected with N. gonorr...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629077","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
Anti-inflammatory effect of curcumin in an accelerated senescence model of Wistar rat: an in vivo and in-silico study 姜黄素在 Wistar 大鼠加速衰老模型中的抗炎作用：体内和微观研究
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-13 DOI: 10.1080/07391102.2023.2291832
Akanksha Singh, Unnati Soni, Pritish Kumar Varadwaj, Krishna Misra, Syed Ibrahim Rizvi
{"title":"Anti-inflammatory effect of curcumin in an accelerated senescence model of Wistar rat: an in vivo and in-silico study","authors":"Akanksha Singh, Unnati Soni, Pritish Kumar Varadwaj, Krishna Misra, Syed Ibrahim Rizvi","doi":"10.1080/07391102.2023.2291832","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291832","url":null,"abstract":"Curcumin, a biphenolic substance derived from turmeric (Curcuma longa), offers a number of health-beneficial effects, including anti-inflammatory, cardiovascular protection, anti-cancerous, and ant...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"28 8 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629084","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
Computational assessment and in vitro test of phytochemicals of Usnea aciculifera as potential inhibitors of Escherichia coli efflux pump AcrB 作为大肠杆菌外排泵 AcrB 潜在抑制剂的乌蛇床子植物化学物质的计算评估和体外试验
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-13 DOI: 10.1080/07391102.2023.2291547
Thien-Vy Phan, Lam-Truong Tuong, Vu-Thuy-Vy Nguyen, Cam-Van T. Vo, Thanh-Dao Tran, Minh-Tri Le, Bao Gia Dang Nguyen, Van-Thanh Tran, Thanh-Thao Vu, Khac-Minh Thai
{"title":"Computational assessment and in vitro test of phytochemicals of Usnea aciculifera as potential inhibitors of Escherichia coli efflux pump AcrB","authors":"Thien-Vy Phan, Lam-Truong Tuong, Vu-Thuy-Vy Nguyen, Cam-Van T. Vo, Thanh-Dao Tran, Minh-Tri Le, Bao Gia Dang Nguyen, Van-Thanh Tran, Thanh-Thao Vu, Khac-Minh Thai","doi":"10.1080/07391102.2023.2291547","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291547","url":null,"abstract":"Lichens produce secondary metabolites that have many pharmaceutical activities such as antimicrobial, antioxidant, antiviral, anticancer, antigenotoxic, anti-inflammatory, analgesic and antipyretic...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"3 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629346","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
Virtual screening and identification of promising therapeutic compounds against drug-resistant Mycobacterium tuberculosis β-ketoacyl-acyl carrier protein synthase I (KasA) 虚拟筛选和鉴定针对耐药结核分枝杆菌 β-酮酰-酰基载体蛋白合成酶 I (KasA) 的有前景的治疗化合物
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-13 DOI: 10.1080/07391102.2023.2293276
Alexander M. Andrianov, Konstantin V. Furs, Anna V. Gonchar, Alena M. Skrahina, Yixin Wang, Liang-Dong Lyu, Alexander V. Tuzikov
{"title":"Virtual screening and identification of promising therapeutic compounds against drug-resistant Mycobacterium tuberculosis β-ketoacyl-acyl carrier protein synthase I (KasA)","authors":"Alexander M. Andrianov, Konstantin V. Furs, Anna V. Gonchar, Alena M. Skrahina, Yixin Wang, Liang-Dong Lyu, Alexander V. Tuzikov","doi":"10.1080/07391102.2023.2293276","DOIUrl":"https://doi.org/10.1080/07391102.2023.2293276","url":null,"abstract":"The emergence of new Mycobacterium tuberculosis (Mtb) strains resistant to the key drugs currently used in the clinic for tuberculosis treatment can substantially reduce the probability of therapy ...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"82 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629353","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
Decoding the therapeutic landscape of alpha-linolenic acid: a network pharmacology and bioinformatics investigation against cancer-related epigenetic modifiers 解码α-亚麻酸的治疗前景：针对癌症相关表观遗传修饰因子的网络药理学和生物信息学研究
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-13 DOI: 10.1080/07391102.2023.2293267
Amrita Ulhe, Nidhi Sharma, Akanksha Mahajan, Rajesh Patil, Mahabaleshwar Hegde, Supriya Bhalerao, Aniket Mali
{"title":"Decoding the therapeutic landscape of alpha-linolenic acid: a network pharmacology and bioinformatics investigation against cancer-related epigenetic modifiers","authors":"Amrita Ulhe, Nidhi Sharma, Akanksha Mahajan, Rajesh Patil, Mahabaleshwar Hegde, Supriya Bhalerao, Aniket Mali","doi":"10.1080/07391102.2023.2293267","DOIUrl":"https://doi.org/10.1080/07391102.2023.2293267","url":null,"abstract":"Omega-3 (n − 3) and omega-6 (n − 6) polyunsaturated fatty acids (PUFAs) are vital for human health, but an imbalance between these types is associated with chronic diseases, including cancer. Alpha...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"2 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680922","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 design of a trivalent multi-epitope global-coverage vaccine-candidate protein against influenza viruses: evaluation by molecular dynamics and immune system simulation 针对流感病毒的三价多表位全球覆盖疫苗候选蛋白的硅学设计：通过分子动力学和免疫系统模拟进行评估
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-13 DOI: 10.1080/07391102.2023.2292293
Alireza Jalalvand, Fatemeh Fotouhi, Golnaz Bahramali, Bijan Bambai, Behrokh Farahmand
{"title":"In silico design of a trivalent multi-epitope global-coverage vaccine-candidate protein against influenza viruses: evaluation by molecular dynamics and immune system simulation","authors":"Alireza Jalalvand, Fatemeh Fotouhi, Golnaz Bahramali, Bijan Bambai, Behrokh Farahmand","doi":"10.1080/07391102.2023.2292293","DOIUrl":"https://doi.org/10.1080/07391102.2023.2292293","url":null,"abstract":"Hemagglutinin (HA), a variable viral surface protein, is essential for influenza vaccine development. Annually, traditional trivalent vaccines containing influenza A/H1N1, A/H3N2 and B viruses are ...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"55 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629078","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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