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Journal of Biomolecular Structure and Dynamics最新文献

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Structural basis for the recognition of anthelmintic activity of bioactive metabolite in watery rose apple leaf through in silico investigation 通过硅学研究识别含水玫瑰苹果叶中生物活性代谢物驱虫活性的结构基础
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-12 DOI: 10.1080/07391102.2023.2292294
S. Suwendar, I. Jantan, T. M. Fakih, S. E. Priani, D. Mulyanti, V. M. Patricia, D. S. F. Ramadhan, A. D. Rizkita
{"title":"Structural basis for the recognition of anthelmintic activity of bioactive metabolite in watery rose apple leaf through in silico investigation","authors":"S. Suwendar, I. Jantan, T. M. Fakih, S. E. Priani, D. Mulyanti, V. M. Patricia, D. S. F. Ramadhan, A. D. Rizkita","doi":"10.1080/07391102.2023.2292294","DOIUrl":"https://doi.org/10.1080/07391102.2023.2292294","url":null,"abstract":"This research is part of the research umbrella regarding the use of watery rose apple leaf [Eugenia aqueum (Burm. F) Alston] in the health sector. Infectious diseases of worms, are still a health p...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"24 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629366","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, structure elucidation, SC-XRD/DFT, molecular modelling simulations and DNA binding studies of 3,5-diphenyl-4,5-dihydro-1H-pyrazole chalcones 3,5-二苯基-4,5-二氢-1H-吡唑查耳酮的合成、结构阐明、SC-XRD/DFT、分子建模模拟和 DNA 结合研究
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-12 DOI: 10.1080/07391102.2023.2293260
Ghulam Mustafa, Sabreena Sabir, Sajjad Hussain Sumrra, Wardha Zafar, Muhammad Nadeem Arshad, Abrar Ul Hassan, Arusa Akhtar, Muhammad Ashfaq, Maryam Ashfaq, Abdullah Mohamed Asiri
{"title":"Synthesis, structure elucidation, SC-XRD/DFT, molecular modelling simulations and DNA binding studies of 3,5-diphenyl-4,5-dihydro-1H-pyrazole chalcones","authors":"Ghulam Mustafa, Sabreena Sabir, Sajjad Hussain Sumrra, Wardha Zafar, Muhammad Nadeem Arshad, Abrar Ul Hassan, Arusa Akhtar, Muhammad Ashfaq, Maryam Ashfaq, Abdullah Mohamed Asiri","doi":"10.1080/07391102.2023.2293260","DOIUrl":"https://doi.org/10.1080/07391102.2023.2293260","url":null,"abstract":"Deoxyribonucleic acid (DNA) acts as the most important intracellular target for various drugs. Exploring the DNA binding interactions of small bioactive molecules offers a structural guideline for ...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680693","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 exploration of Zika virus RNA-dependent RNA polymerase inhibitors: a promising antiviral drug discovery approach 寨卡病毒 RNA 依赖性 RNA 聚合酶抑制剂的计算探索：一种前景广阔的抗病毒药物发现方法
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-12 DOI: 10.1080/07391102.2023.2292794
Prabhu Chandra Mishra, Amer M. Alanazi, Siva Prasad Panda, Aftab Alam, Amit Dubey, Saurabh Kumar Jha, Mohammad Amjad Kamal
{"title":"Computational exploration of Zika virus RNA-dependent RNA polymerase inhibitors: a promising antiviral drug discovery approach","authors":"Prabhu Chandra Mishra, Amer M. Alanazi, Siva Prasad Panda, Aftab Alam, Amit Dubey, Saurabh Kumar Jha, Mohammad Amjad Kamal","doi":"10.1080/07391102.2023.2292794","DOIUrl":"https://doi.org/10.1080/07391102.2023.2292794","url":null,"abstract":"The emergence of the Zika virus, which belongs to the Flaviviridae family, became a significant worldwide health issue due to its link with severe neurological complications. The RNA-dependent RNA ...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"14 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629363","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
Profiling the antidiabetic potential of GC–MS compounds identified from the methanolic extract of Spilanthes filicaulis: experimental and computational insight 从丝兰甲醇提取物中鉴定出的 GC-MS 化合物的抗糖尿病潜力分析：实验和计算见解
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-12 DOI: 10.1080/07391102.2023.2291828
Oluwafemi Adeleke Ojo, Akingbolabo Daniel Ogunlakin, Gideon Ampoma Gyebi, Damilare IyinKristi Ayokunle, Adeshina Isaiah Odugbemi, Dare Ezekiel Babatunde, Emmanuel Adewuni Akintunde, Samson Chukwuemeka Ezea, Nnaemeka Tobechukwu Asogwa, Rotdelmwa Maimako Asaleye, Adebola Busola Ojo
{"title":"Profiling the antidiabetic potential of GC–MS compounds identified from the methanolic extract of Spilanthes filicaulis: experimental and computational insight","authors":"Oluwafemi Adeleke Ojo, Akingbolabo Daniel Ogunlakin, Gideon Ampoma Gyebi, Damilare IyinKristi Ayokunle, Adeshina Isaiah Odugbemi, Dare Ezekiel Babatunde, Emmanuel Adewuni Akintunde, Samson Chukwuemeka Ezea, Nnaemeka Tobechukwu Asogwa, Rotdelmwa Maimako Asaleye, Adebola Busola Ojo","doi":"10.1080/07391102.2023.2291828","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291828","url":null,"abstract":"This study examines the nutritional composition, phytochemical profiling, and antioxidant, antidiabetic, and anti-inflammatory potential of a methanolic extract of Spilanthes filicaulis leaves (MES...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"51 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680558","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
IDPpred: a new sequence-based predictor for identification of intrinsically disordered protein with enhanced accuracy IDPpred：一种新的基于序列的预测器，用于识别本质上无序的蛋白质，准确性更高
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-11 DOI: 10.1080/07391102.2023.2290615
Deepak Chaurasiya, Rajkrishna Mondal, Tapobrata Lahiri, Asmita Tripathi, Tejas Ghinmine
{"title":"IDPpred: a new sequence-based predictor for identification of intrinsically disordered protein with enhanced accuracy","authors":"Deepak Chaurasiya, Rajkrishna Mondal, Tapobrata Lahiri, Asmita Tripathi, Tejas Ghinmine","doi":"10.1080/07391102.2023.2290615","DOIUrl":"https://doi.org/10.1080/07391102.2023.2290615","url":null,"abstract":"Discovery of intrinsically disordered proteins (IDPs) and protein hybrids that contain both intrinsically disordered protein regions (IDPRs) along with ordered regions has changed the sequence–stru...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"166 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629089","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
Unveiling the molecular interactions and antimicrobial activity of cetyl pyridinium bromide in ternary systems with short tetraalkylammonium bromide salts 揭示十六烷基溴化吡啶与短四烷基溴化铵三元体系中的分子相互作用和抗菌活性
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-11 DOI: 10.1080/07391102.2023.2291540
Kiran Negi, Suvarcha Chauhan
{"title":"Unveiling the molecular interactions and antimicrobial activity of cetyl pyridinium bromide in ternary systems with short tetraalkylammonium bromide salts","authors":"Kiran Negi, Suvarcha Chauhan","doi":"10.1080/07391102.2023.2291540","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291540","url":null,"abstract":"Physicochemical properties of a surfactant cetyl pyridinium bromide (CPB) (0.2–2 mmol kg−1) has been investigated by the addition of greener additives, that is, aqueous tetraalkylammonium bromide (...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"2 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680570","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 vitro and in silico exploration of newly synthesized triazolyl- isonicotinohydrazides as potent antitubercular agents 新合成的三唑类异烟酰肼作为强效抗结核剂的体外和硅学探索
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-11 DOI: 10.1080/07391102.2023.2291826
Rajubai D. Bakale, Pramod S. Phatak, Sanket S. Rathod, Prafulla B. Choudhari, Estharla Madhu Rekha, Dharmarajan Sriram, Ravibhushan S. Kulkarni, Kishan P. Haval
{"title":"In vitro and in silico exploration of newly synthesized triazolyl- isonicotinohydrazides as potent antitubercular agents","authors":"Rajubai D. Bakale, Pramod S. Phatak, Sanket S. Rathod, Prafulla B. Choudhari, Estharla Madhu Rekha, Dharmarajan Sriram, Ravibhushan S. Kulkarni, Kishan P. Haval","doi":"10.1080/07391102.2023.2291826","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291826","url":null,"abstract":"In the present study, we have reported the synthesis of novel isoniazid-triazole derivatives (4a-r), via the click chemistry approach. The synthesized isoniazid-triazole derivatives have potent in ...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"30 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629086","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
Phytocompounds from Phyllanthus acidus (L.) Skeels in the management of Monkeypox Virus infections 从 Phyllanthus acidus (L.) Skeels 中提取的植物化合物在猴痘病毒感染治疗中的应用
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-11 DOI: 10.1080/07391102.2023.2291166
Sutapa Datta, Indrani Sarkar, Nabajyoti Goswami, Saurov Mahanta, Probodh Borah, Arnab Sen
{"title":"Phytocompounds from Phyllanthus acidus (L.) Skeels in the management of Monkeypox Virus infections","authors":"Sutapa Datta, Indrani Sarkar, Nabajyoti Goswami, Saurov Mahanta, Probodh Borah, Arnab Sen","doi":"10.1080/07391102.2023.2291166","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291166","url":null,"abstract":"Monkeypox is a communicable disease similar to smallpox, primarily occurring in African countries. However, recently it has spread to countries outside Africa and may arise as the next threat after...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"70 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138680684","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, synthesis, biological evaluations and in silico studies of N-substituted 2,4-thiazolidinedione derivatives as potential a-glucosidase inhibitors 作为潜在 a-葡萄糖苷酶抑制剂的 N-取代 2,4-噻唑烷二酮衍生物的设计、合成、生物学评价和硅学研究
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-11 DOI: 10.1080/07391102.2023.2291158
Lalita Dahiya, Rajiv Kumar, Anurag T. K. Baidya, Sunil Kumar, Rajnish Kumar, Sandip V. Pawar, Ashok Kumar Yadav
{"title":"Design, synthesis, biological evaluations and in silico studies of N-substituted 2,4-thiazolidinedione derivatives as potential a-glucosidase inhibitors","authors":"Lalita Dahiya, Rajiv Kumar, Anurag T. K. Baidya, Sunil Kumar, Rajnish Kumar, Sandip V. Pawar, Ashok Kumar Yadav","doi":"10.1080/07391102.2023.2291158","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291158","url":null,"abstract":"Diabetes mellitus is considered as one of the principal global health urgencies of the twenty first century. In the present investigation, novel N-substituted 2,4-thiazolidinedione derivatives were...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"22 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138629085","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 antimicrobial potential of 4,5,7-trihydroxyflavanone (THF) against vancomycin-resistant Enterococcus gallinarum infections: in vitro and in silico investigations 探索 4,5,7-三羟基黄烷酮（THF）对耐万古霉素的加里纳氏肠球菌感染的抗菌潜力：体外和硅学研究
Journal of Biomolecular Structure and Dynamics Pub Date : 2023-12-11 DOI: 10.1080/07391102.2023.2291833
Zeeshan Hyderi, Hemavathy Nagarajan, S. Jaya Priya, Jeyaraman Jeyakanthan, Arumugam Veera Ravi
{"title":"Exploring the antimicrobial potential of 4,5,7-trihydroxyflavanone (THF) against vancomycin-resistant Enterococcus gallinarum infections: in vitro and in silico investigations","authors":"Zeeshan Hyderi, Hemavathy Nagarajan, S. Jaya Priya, Jeyaraman Jeyakanthan, Arumugam Veera Ravi","doi":"10.1080/07391102.2023.2291833","DOIUrl":"https://doi.org/10.1080/07391102.2023.2291833","url":null,"abstract":"Enterococcus gallinarum and other Enterococcus species commonly inhabit the human gastrointestinal tract. While the pathogenicity of Enterococcus gallinarum remains incompletely understood, its inf...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"28 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138693096","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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