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...
{"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}
Pub Date : 2023-12-16DOI: 10.1080/07391102.2023.2294168
Yibin Chang, Hongmei Zhou, Yuxiang Ren, Jiaqi Zhang, Lei Sun, Minghui Du, Jian Zhao, Huiying Chu, Yongshan Zhao
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...
{"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}
Pub Date : 2023-12-15DOI: 10.1080/07391102.2023.2291831
Xi Chen, Bin Xue, Shadma Wahab, Armiya Sultan, Mohammad Khalid, Song Yang
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...
{"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}
Pub Date : 2023-12-15DOI: 10.1080/07391102.2023.2294178
Mikhail I. Drobotenko, Alexandr A. Svidlov, Аnna A. Dorohova, Mikhail G. Baryshev, Stepan S. Dzhimak
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...
研究是通过 DNA 机械变形数学模型进行的。对由 980 个碱基对组成的干扰素α17 基因进行了数值计算。它已被...
{"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}
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...
{"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}
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...
{"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}
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...
{"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}
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...
{"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}
Pub Date : 2023-12-15DOI: 10.1080/07391102.2023.2293275
En Qi Lim, Nafees Ahemad, Michelle Khai Khun Yap
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...
{"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}
Pub Date : 2023-12-15DOI: 10.1080/07391102.2023.2294383
G. K. Ayyadurai, R. Jayaprakash, A Shajahan, S. Rathika
Studies show that microorganisms resistant to numerous antibiotics spread infections, lengthen hospital stays, and increase fatalities. Amplification factors increase the demand for innovative drug...
{"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}
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