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Journal of Biomolecular Structure and Dynamics最新文献

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In silico assessment of a natural small molecule as an inhibitor of programmed death ligand 1 for cancer immunotherapy: a computational approach 将天然小分子作为程序性死亡配体 1 抑制剂用于癌症免疫疗法的硅学评估：一种计算方法
Journal of Biomolecular Structure and Dynamics Pub Date : 2024-02-22 DOI: 10.1080/07391102.2024.2317980
Nahed S. Alharthi, Maher S. Alwethaynani, Abdulfattah Y. Alhazmi, Abdullah S. Alawam, Faez Falah Alshehri, Faisal Alotaibi, Zia ur Rehman, Faris F. Aba Alkhayl, Maha M. Al-Bazi, Farhan R. Khan
{"title":"In silico assessment of a natural small molecule as an inhibitor of programmed death ligand 1 for cancer immunotherapy: a computational approach","authors":"Nahed S. Alharthi, Maher S. Alwethaynani, Abdulfattah Y. Alhazmi, Abdullah S. Alawam, Faez Falah Alshehri, Faisal Alotaibi, Zia ur Rehman, Faris F. Aba Alkhayl, Maha M. Al-Bazi, Farhan R. Khan","doi":"10.1080/07391102.2024.2317980","DOIUrl":"https://doi.org/10.1080/07391102.2024.2317980","url":null,"abstract":"Programmed cell death ligand 1 (PD-L1) is a crucial target for cancer therapy. Here, an in silico study investigates PD-L1 to inhibit its interaction with PD1, thereby promoting an immune response ...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139921682","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 cloning, biophysical and in silico studies of Human papillomavirus 33 E2 DNA binding domain 人类乳头瘤病毒 33 E2 DNA 结合结构域的分子克隆、生物物理和硅学研究
Journal of Biomolecular Structure and Dynamics Pub Date : 2024-02-22 DOI: 10.1080/07391102.2024.2317996
Bharti, Maya S. Nair
{"title":"Molecular cloning, biophysical and in silico studies of Human papillomavirus 33 E2 DNA binding domain","authors":"Bharti, Maya S. Nair","doi":"10.1080/07391102.2024.2317996","DOIUrl":"https://doi.org/10.1080/07391102.2024.2317996","url":null,"abstract":"Human papillomavirus 33, a high-risk HPV strain, is mainly responsible for HPV infection and cervical cancer in Asian countries. The E2 protein of HPV 33 is a DNA-binding protein that plays a cruci...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"170 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139921745","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
Novel hydrazone schiff’s base derivatives of polyhydroquinoline: synthesis, in vitro prolyl oligopeptidase inhibitory activity and their Molecular docking study 多氢喹啉的新型腙裂基衍生物：合成、体外脯氨酰寡肽酶抑制活性及其分子对接研究
Journal of Biomolecular Structure and Dynamics Pub Date : 2024-02-22 DOI: 10.1080/07391102.2024.2319677
Faiz Talab, Aftab Alam, Zainab, Saeed Ullah, Ahmed A. Elhenawy, Syed Adnan Ali Shah, Mumtaz Ali, Sobia Ahsan Halim, Ajmal Khan, Abdul Latif, Ahmed Al-Harrasi, Manzoor Ahmad
{"title":"Novel hydrazone schiff’s base derivatives of polyhydroquinoline: synthesis, in vitro prolyl oligopeptidase inhibitory activity and their Molecular docking study","authors":"Faiz Talab, Aftab Alam, Zainab, Saeed Ullah, Ahmed A. Elhenawy, Syed Adnan Ali Shah, Mumtaz Ali, Sobia Ahsan Halim, Ajmal Khan, Abdul Latif, Ahmed Al-Harrasi, Manzoor Ahmad","doi":"10.1080/07391102.2024.2319677","DOIUrl":"https://doi.org/10.1080/07391102.2024.2319677","url":null,"abstract":"This research work reports the synthesis of new derivatives of the hydrazone Schiff bases (1–17) based on polyhydroquinoline nucleus through multistep reactions. HR-ESIMS,1H- and 13C-NMR spectrosco...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"51 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139921740","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
Mechanistic QSAR modeling derived virtual screening, drug repurposing, ADMET and in-vitro evaluation to identify anticancer lead as lysine-specific demethylase 5a inhibitor 通过机理 QSAR 建模、虚拟筛选、药物再利用、ADMET 和体外评价，确定赖氨酸特异性去甲基化酶 5a 抑制剂为抗癌先导药物
Journal of Biomolecular Structure and Dynamics Pub Date : 2024-02-22 DOI: 10.1080/07391102.2024.2319104
Rahul D. Jawarkar, Magdi E. A. Zaki, Sami A. Al-Hussain, Aamal A. Al-Mutairi, Abdul Samad, Vijay Masand, Vivek Humane, Suraj Mali, Abdullah Yahya Abdullah Alzahrani, Summya Rashid, Gehan M. Elossaily
{"title":"Mechanistic QSAR modeling derived virtual screening, drug repurposing, ADMET and in-vitro evaluation to identify anticancer lead as lysine-specific demethylase 5a inhibitor","authors":"Rahul D. Jawarkar, Magdi E. A. Zaki, Sami A. Al-Hussain, Aamal A. Al-Mutairi, Abdul Samad, Vijay Masand, Vivek Humane, Suraj Mali, Abdullah Yahya Abdullah Alzahrani, Summya Rashid, Gehan M. Elossaily","doi":"10.1080/07391102.2024.2319104","DOIUrl":"https://doi.org/10.1080/07391102.2024.2319104","url":null,"abstract":"A lysine-specific demethylase is an enzyme that selectively eliminates methyl groups from lysine residues. KDM5A, also known as JARID1A or RBP2, belongs to the KDM5 Jumonji histone demethylase subf...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139921744","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, in silico studies, and in vitro biological evaluation of newly-designed 5-amino-1H-tetrazole-linked 5-fluorouracil analog as a potential antigastric-cancer agent 新设计的 5-amino-1H-tetrazole 链接 5-氟尿嘧啶类似物的合成、硅学研究和体外生物学评价，作为一种潜在的抗胃癌药物
Journal of Biomolecular Structure and Dynamics Pub Date : 2024-02-22 DOI: 10.1080/07391102.2024.2318480
Javad Nowdehi, Elaheh Mosaddegh, Samad Khaksar, Masoud Torkzadeh-Mahani, Maria Beihaghi, Mohsen Yazdani
{"title":"Synthesis, in silico studies, and in vitro biological evaluation of newly-designed 5-amino-1H-tetrazole-linked 5-fluorouracil analog as a potential antigastric-cancer agent","authors":"Javad Nowdehi, Elaheh Mosaddegh, Samad Khaksar, Masoud Torkzadeh-Mahani, Maria Beihaghi, Mohsen Yazdani","doi":"10.1080/07391102.2024.2318480","DOIUrl":"https://doi.org/10.1080/07391102.2024.2318480","url":null,"abstract":"5-Fluorouracil (5FU) is a chemotherapy drug used to treat various cancers, such as colorectal, prostate, skin, pancreas, and stomach, as an ointment or solution. However, its consumption has severa...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"27 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139921742","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, X-ray crystallography, computational investigation on quinoxaline derivatives as potent against adenosine receptor A2AAR 对腺苷受体 A2AAR 有抑制作用的喹喔啉衍生物的合成、X 射线晶体学和计算研究
Journal of Biomolecular Structure and Dynamics Pub Date : 2024-02-22 DOI: 10.1080/07391102.2024.2314268
Shaaban K. Mohamed, Sabir Ali Siddique, Subramani Karthikeyan, Eman A. Ahmed, Omran A. Omran, Joel T. Mague, Rashad Al-Salahi, Youness El Bakri
{"title":"Synthesis, X-ray crystallography, computational investigation on quinoxaline derivatives as potent against adenosine receptor A2AAR","authors":"Shaaban K. Mohamed, Sabir Ali Siddique, Subramani Karthikeyan, Eman A. Ahmed, Omran A. Omran, Joel T. Mague, Rashad Al-Salahi, Youness El Bakri","doi":"10.1080/07391102.2024.2314268","DOIUrl":"https://doi.org/10.1080/07391102.2024.2314268","url":null,"abstract":"Quinoxaline represents one of the most important classes of heterocyclic compounds, which have exhibited a wide range of biological activities and industrial importance in many different fields. In...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"6 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139921683","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
Caffeic acid, a dietary polyphenol, pre-sensitizes pancreatic ductal adenocarcinoma to chemotherapeutic drug 咖啡酸是一种膳食多酚，可使胰腺导管腺癌对化疗药物预先敏感
Journal of Biomolecular Structure and Dynamics Pub Date : 2024-02-22 DOI: 10.1080/07391102.2024.2318481
Shruti Gupta, Harshita Tak, Khushhal Rathore, Hemanth Naick Banavath, Kiran Kumar Tejavath
{"title":"Caffeic acid, a dietary polyphenol, pre-sensitizes pancreatic ductal adenocarcinoma to chemotherapeutic drug","authors":"Shruti Gupta, Harshita Tak, Khushhal Rathore, Hemanth Naick Banavath, Kiran Kumar Tejavath","doi":"10.1080/07391102.2024.2318481","DOIUrl":"https://doi.org/10.1080/07391102.2024.2318481","url":null,"abstract":"Resistance to chemotherapeutics is an eminent cause that leads to search for options that help in diminution of pancreatic ductal adenocarcinoma (PDAC) by overcoming resistance issues. Caffeic acid...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"38 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139921743","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 site-directed mutagenesis-derived aptamers for precise Salmonella typhimurium prediction: emphasizing OmpD targeting and G-quadruplex stability 用于鼠伤寒沙门氏菌精确预测的虚拟筛选和定点突变衍生适配体：强调 OmpD 靶向性和 G-四叉链稳定性
Journal of Biomolecular Structure and Dynamics Pub Date : 2024-02-22 DOI: 10.1080/07391102.2024.2320250
Mazin Zamzami, Hisham Altayb, Abrar Ahmad, Hani Choudhry, Salman Hosawi, Samer Alamoudi, Mishal Al-Malki, Gulam Rabbani, Bassim Arkook
{"title":"Virtual screening and site-directed mutagenesis-derived aptamers for precise Salmonella typhimurium prediction: emphasizing OmpD targeting and G-quadruplex stability","authors":"Mazin Zamzami, Hisham Altayb, Abrar Ahmad, Hani Choudhry, Salman Hosawi, Samer Alamoudi, Mishal Al-Malki, Gulam Rabbani, Bassim Arkook","doi":"10.1080/07391102.2024.2320250","DOIUrl":"https://doi.org/10.1080/07391102.2024.2320250","url":null,"abstract":"The efficient detection of the foodborne pathogen Salmonella typhimurium has historically been hampered by the constraints of traditional methods, characterized by protracted culture periods and in...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"261 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139921888","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
Accelerating the identification of the allergenic potential of plant proteins using a stacked ensemble-learning framework 利用叠加式集合学习框架加速植物蛋白过敏原潜力的鉴定
Journal of Biomolecular Structure and Dynamics Pub Date : 2024-02-22 DOI: 10.1080/07391102.2024.2318482
Phasit Charoenkwan, Pramote Chumnanpuen, Nalini Schaduangrat, Watshara Shoombuatong
{"title":"Accelerating the identification of the allergenic potential of plant proteins using a stacked ensemble-learning framework","authors":"Phasit Charoenkwan, Pramote Chumnanpuen, Nalini Schaduangrat, Watshara Shoombuatong","doi":"10.1080/07391102.2024.2318482","DOIUrl":"https://doi.org/10.1080/07391102.2024.2318482","url":null,"abstract":"Plant-allergenic proteins (PAPs) have the potential to induce allergic reactions in certain individuals. While these proteins are generally innocuous for the majority of people, they can elicit an ...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"14 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139921741","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
Investigating the impact of inflammatory response-related genes on renal fibrosis diagnosis: a machine learning-based study with experimental validation 调查炎症反应相关基因对肾脏纤维化诊断的影响：基于机器学习和实验验证的研究
Journal of Biomolecular Structure and Dynamics Pub Date : 2024-02-21 DOI: 10.1080/07391102.2024.2317992
Ziwei Yuan, Xuejia Yang, Zujian Hu, Yuanyuan Gao, Penghua Yan, Fan Zheng, Kai Hong, Kenan Cen, Yifeng Mai, Yongheng Bai, Yangyang Guo, Jingzong Zhou
{"title":"Investigating the impact of inflammatory response-related genes on renal fibrosis diagnosis: a machine learning-based study with experimental validation","authors":"Ziwei Yuan, Xuejia Yang, Zujian Hu, Yuanyuan Gao, Penghua Yan, Fan Zheng, Kai Hong, Kenan Cen, Yifeng Mai, Yongheng Bai, Yangyang Guo, Jingzong Zhou","doi":"10.1080/07391102.2024.2317992","DOIUrl":"https://doi.org/10.1080/07391102.2024.2317992","url":null,"abstract":"Renal fibrosis plays a crucial role in the progression of renal diseases, yet the lack of effective diagnostic markers poses challenges in scientific and clinical practices. In this study, we emplo...","PeriodicalId":15085,"journal":{"name":"Journal of Biomolecular Structure and Dynamics","volume":"22 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139921870","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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