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Journal of Biomolecular Structure and Dynamics最新文献

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1,3,4-oxadiazole derivatives: synthesis, characterization, antifungal activity, DNA binding investigations, TD-DFT calculations, and molecular modelling 1,3,4-恶二唑衍生物：合成、表征、抗真菌活性、DNA 结合研究、TD-DFT 计算和分子建模
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-21 DOI: 10.1080/07391102.2023.2292796
Rabiya Mehandi, Charmy Twala, Saiema Ahmedi, Aysha Fatima, Khursheed ul Islam, Manish Rana, Razia Sultana, Nikhat Manzoor, Saleem Javed, Mohammad Mahfuzul Haque, Jawed Iqbal, Rahisuddin, Nahid Nishat
{"title":"1,3,4-oxadiazole derivatives: synthesis, characterization, antifungal activity, DNA binding investigations, TD-DFT calculations, and molecular modelling","authors":"Rabiya Mehandi, Charmy Twala, Saiema Ahmedi, Aysha Fatima, Khursheed ul Islam, Manish Rana, Razia Sultana, Nikhat Manzoor, Saleem Javed, Mohammad Mahfuzul Haque, Jawed Iqbal, Rahisuddin, Nahid Nishat","doi":"10.1080/07391102.2023.2292796","DOIUrl":"https://doi.org/10.1080/07391102.2023.2292796","url":null,"abstract":"1,3,4-Oxadiazole-based heterocyclic analogs (3a–3m) were synthesized via cyclization of Schiff bases with substituted aldehydes in the presence of bromine and acetic acid. The structural clarificat...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"74 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139057758","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
Identifying multi-target drugs for prostate cancer using machine learning-assisted transcriptomic analysis 利用机器学习辅助转录组分析确定治疗前列腺癌的多靶点药物
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-16 DOI: 10.1080/07391102.2023.2294168
Yibin Chang, Hongmei Zhou, Yuxiang Ren, Jiaqi Zhang, Lei Sun, Minghui Du, Jian Zhao, Huiying Chu, Yongshan Zhao
{"title":"Identifying multi-target drugs for prostate cancer using machine learning-assisted transcriptomic analysis","authors":"Yibin Chang, Hongmei Zhou, Yuxiang Ren, Jiaqi Zhang, Lei Sun, Minghui Du, Jian Zhao, Huiying Chu, Yongshan Zhao","doi":"10.1080/07391102.2023.2294168","DOIUrl":"https://doi.org/10.1080/07391102.2023.2294168","url":null,"abstract":"Prostate cancer is a leading cause of cancer death in men, and the development of effective treatments is of great importance. This study explored to identify the candidate drugs for prostate cance...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680679","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
Structure-based molecular docking and molecular dynamics simulations study for the identification of dipeptidyl peptidase 4 inhibitors in type 2 diabetes 基于结构的分子对接和分子动力学模拟研究，鉴定 2 型糖尿病二肽基肽酶 4 抑制剂
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-15 DOI: 10.1080/07391102.2023.2291831
Xi Chen, Bin Xue, Shadma Wahab, Armiya Sultan, Mohammad Khalid, Song Yang
{"title":"Structure-based molecular docking and molecular dynamics simulations study for the identification of dipeptidyl peptidase 4 inhibitors in type 2 diabetes","authors":"Xi Chen, Bin Xue, Shadma Wahab, Armiya Sultan, Mohammad Khalid, Song Yang","doi":"10.1080/07391102.2023.2291831","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291831","url":null,"abstract":"Inhibition of dipeptidyl peptidase-4 (DPP4) activity has emerged as a promising therapeutic approach for the treatment of type 2 diabetes mellitus (T2DM). Bioinformatics-driven approaches have emer...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"15 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680923","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
Medium viscosity influence on the open states genesis in a DNA molecule 介质粘度对 DNA 分子开放态形成的影响
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-15 DOI: 10.1080/07391102.2023.2294178
Mikhail I. Drobotenko, Alexandr A. Svidlov, Аnna A. Dorohova, Mikhail G. Baryshev, Stepan S. Dzhimak
{"title":"Medium viscosity influence on the open states genesis in a DNA molecule","authors":"Mikhail I. Drobotenko, Alexandr A. Svidlov, Аnna A. Dorohova, Mikhail G. Baryshev, Stepan S. Dzhimak","doi":"10.1080/07391102.2023.2294178","DOIUrl":"https://doi.org/10.1080/07391102.2023.2294178","url":null,"abstract":"The studies were carried out by the mathematical modeling of DNA mechanical deformations. Numerical calculations done for the interferon alpha 17 gene, which consists of 980 base pairs. It has been...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"86 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680696","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
Detergent induced structural perturbations in peanut agglutinin: insights from spectroscopic and molecular dynamic simulation studies 洗涤剂引起的花生凝集素结构扰动：光谱和分子动力学模拟研究的启示
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-15 DOI: 10.1080/07391102.2023.2294382
Shreyasi Asthana, Sonali Mohanty, Harshit Kalra, Nandini Karunanethy, Sujeet Kumar, Nikhil Agrawal, Suman Jha
{"title":"Detergent induced structural perturbations in peanut agglutinin: insights from spectroscopic and molecular dynamic simulation studies","authors":"Shreyasi Asthana, Sonali Mohanty, Harshit Kalra, Nandini Karunanethy, Sujeet Kumar, Nikhil Agrawal, Suman Jha","doi":"10.1080/07391102.2023.2294382","DOIUrl":"https://doi.org/10.1080/07391102.2023.2294382","url":null,"abstract":"The three dimensional structure of a protein is very important for its structure. Studies relating to protein structure have been numerous and the effect of denaturants on proteins can help underst...","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":"138680774","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 active compounds as novel dipeptidyl peptidase-4 inhibitors through machine learning and structure-based molecular docking simulations 通过机器学习和基于结构的分子对接模拟，将活性化合物鉴定为新型二肽基肽酶-4 抑制剂
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-15 DOI: 10.1080/07391102.2023.2292299
Shahid Ali, Sibhghatulla Shaikh, Khurshid Ahmad, Inho Choi
{"title":"Identification of active compounds as novel dipeptidyl peptidase-4 inhibitors through machine learning and structure-based molecular docking simulations","authors":"Shahid Ali, Sibhghatulla Shaikh, Khurshid Ahmad, Inho Choi","doi":"10.1080/07391102.2023.2292299","DOIUrl":"https://doi.org/10.1080/07391102.2023.2292299","url":null,"abstract":"The enzyme dipeptidyl peptidase 4 (DPP4) is a potential therapeutic target for type 2 diabetes (T2DM). Many synthetic anti-DPP4 medications are available to treat T2DM. The need for secure and effi...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"87 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138693141","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 synthesis, carbonic anhydrase and acetylcholinesterase inhibition effects of sulfonyl chloride moiety containing oxazolidinones using an intramolecular aza-Michael addition 利用分子内偶氮-迈克尔加成法合成含磺酰氯的噁唑烷酮类化合物及其对碳酸酐酶和乙酰胆碱酯酶的抑制作用
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-15 DOI: 10.1080/07391102.2023.2291163
Alper Yıldırım, Ufuk Atmaca, Ertan Şahin, Parham Taslimi, Tugba Taskin-Tok, Murat Çelik, İlhami Gülçin
{"title":"The synthesis, carbonic anhydrase and acetylcholinesterase inhibition effects of sulfonyl chloride moiety containing oxazolidinones using an intramolecular aza-Michael addition","authors":"Alper Yıldırım, Ufuk Atmaca, Ertan Şahin, Parham Taslimi, Tugba Taskin-Tok, Murat Çelik, İlhami Gülçin","doi":"10.1080/07391102.2023.2291163","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291163","url":null,"abstract":"Oxazolidinones are used as various potent antibiotics, in organisms it acts as a protein synthesis inhibitor, focusing on an initial stage that encompasses the tRNA binding process. Novel intramole...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"6 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680692","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
Strong and selective interactions of palmatine with G-rich sequences in TRF2 promoter; experimental and computational studies 巴马汀与 TRF2 启动子中富 G 序列的强相互作用和选择性相互作用；实验和计算研究
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-15 DOI: 10.1080/07391102.2023.2292793
Pegah Fazelifar, Anne Cucchiarini, Zahra Khoshbin, Jean-Louis Mergny, Sakineh Kazemi Noureini
{"title":"Strong and selective interactions of palmatine with G-rich sequences in TRF2 promoter; experimental and computational studies","authors":"Pegah Fazelifar, Anne Cucchiarini, Zahra Khoshbin, Jean-Louis Mergny, Sakineh Kazemi Noureini","doi":"10.1080/07391102.2023.2292793","DOIUrl":"https://doi.org/10.1080/07391102.2023.2292793","url":null,"abstract":"G-rich sequences have the potential to fold into G-quadruplexes (GQs). G-quadruplexes, particularly those positioned in the regulatory regions of proto-oncogenes, have recently garnered attention i...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"117 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680777","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
High-throughput virtual screening, pharmacophore modelling and antagonist effects of small molecule inhibitors against cytotoxin-induced cytotoxicity 小分子抑制剂对细胞毒素诱导的细胞毒性的高通量虚拟筛选、药理模型和拮抗作用
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-15 DOI: 10.1080/07391102.2023.2293275
En Qi Lim, Nafees Ahemad, Michelle Khai Khun Yap
{"title":"High-throughput virtual screening, pharmacophore modelling and antagonist effects of small molecule inhibitors against cytotoxin-induced cytotoxicity","authors":"En Qi Lim, Nafees Ahemad, Michelle Khai Khun Yap","doi":"10.1080/07391102.2023.2293275","DOIUrl":"https://doi.org/10.1080/07391102.2023.2293275","url":null,"abstract":"Cobra venom cytotoxins (CTX) cause dermonecrosis in envenomed patients who suffered from limb amputations due to the limitation of serotherapy-based antivenoms. This study aimed to identify small m...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"21 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680874","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
Studies on 2-((2, 4-dihydroxybenzylidene) amino)-3-phenylpropanoic acid include antimicrobial, antidiabetic, antioxidant, anticancer, hemolysis, and theoretical QSAR 对 2-((2,4-二羟基苯亚甲基)氨基)-3-苯基丙酸的研究包括抗菌、抗糖尿病、抗氧化、抗癌、溶血和理论 QSAR。
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-15 DOI: 10.1080/07391102.2023.2294383
G. K. Ayyadurai, R. Jayaprakash, A Shajahan, S. Rathika
{"title":"Studies on 2-((2, 4-dihydroxybenzylidene) amino)-3-phenylpropanoic acid include antimicrobial, antidiabetic, antioxidant, anticancer, hemolysis, and theoretical QSAR","authors":"G. K. Ayyadurai, R. Jayaprakash, A Shajahan, S. Rathika","doi":"10.1080/07391102.2023.2294383","DOIUrl":"https://doi.org/10.1080/07391102.2023.2294383","url":null,"abstract":"Studies show that microorganisms resistant to numerous antibiotics spread infections, lengthen hospital stays, and increase fatalities. Amplification factors increase the demand for innovative drug...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"6 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680695","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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