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标题：Molecular target prediction and docking of anti-thrombosis compounds and its activation on tissue-plasminogen activator to treat stroke
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作者：Bader Alshehri ; Bader Alshehri ; Rajendran Vijayakumar 等
期刊名称：Journal of King Saud University - Science
印刷版ISSN：1018-3647
出版年度：2022
卷号：34
期号：1
页码：1-7
DOI：10.1016/j.jksus.2021.101732
语种：English
出版社：Elsevier
摘要：AbstractThe main aim of this study is to analyze effective thrombolytic drugs of natural origin for the treatment of stroke. Thrombolytic activity of natural sources has been reported and active molecules have been isolated and characterized. In this study, a total of ten compounds from nature were selected for docking studies. Caesalpinine c, caesalpinine a, vanillylamine, terpinen-4-Ol, dihydrocapsaicin and 3-carene showed fibrinolytic properties on analysis with PASS server. The present work is based on computer aided molecular modeling and the strength of the ligand was validated using binding energy. Caesalpinine c exhibited good docking score and this compound showed potent thrombolytic activity than other compounds. The drug likeliness varied based on the chemical and physical properties of the ligand. Lipinski’s rule of five was accepted by all of the selected compounds. Pfizer’s rule, and GSK rule were accepted in caesalpinine C. The drug likeliness properties of the all ten selected ligands were accepted in most of the cases and few rejections were observed mostly in Golden Triangle rule. However furtherin vitroorin vivotrials are required to validate thrombolytic potential of caesalpinine c and vanillylamine.
关键词：Natural compounds;Stroke, cardiovascular diseases;Thrombolytic;Activator