Molecular Docking, Drug likeness Studies and ADMET prediction of Flavonoids as Platelet-Activating Factor (PAF) Receptor Binding

IF 1.4 3区管理学 Q2 INFORMATION SCIENCE & LIBRARY SCIENCE

College & Research Libraries Pub Date : 2021-05-01 DOI:10.22034/CRL.2021.262806.1098

M. Bouachrine, Larbi Elmchichi, A. E. Aissouq, A. Belhassan, H. Zaki, A. Ouammou, T. Lakhlifi

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引用次数: 2

Abstract

Studies and scientific research indicate that the platelet-activating factor (PAF) is a major pro-inflammatory mediator in the initiation and development of cancer. There is also evidence confirming that PAF is an integral part of suppressing the immune system and promoting the appearance of a malignant tumor. For this reason, it is useful to analyze the molecular docking data of eleven flavonoids derivatives isolated from the active leaf extracted from chromolaena odorata with their anti-PAF activity. As a result, it is evident that the natural product of flavonoids may have a positive effect in the development of both therapeutic and preventive agents for platelet activating factor (PAF) antagonist and suggests potential guidelines for the design of PAF inhibitors. Based on the docking score analysis, drug likeness study, and ADMET prediction. We found that six compounds respect all drug-likeness rules and can be used as a potent molecule for inhibition of platelet activating factor (PAF).

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黄酮类化合物与血小板活化因子(PAF)受体结合的分子对接、药物相似性研究及ADMET预测

研究和科学研究表明，血小板活化因子(PAF)是癌症发生和发展的主要促炎介质。也有证据证实PAF是抑制免疫系统和促进恶性肿瘤出现的一个组成部分。因此，对从臭毛草活性叶中分离得到的11个类黄酮衍生物的抗paf活性进行分子对接分析是有意义的。由此可见，黄酮类化合物的天然产物可能在血小板活化因子(PAF)拮抗剂的治疗和预防药物的开发中具有积极的作用，并为PAF抑制剂的设计提供了潜在的指导。基于对接评分分析、药物相似性研究和ADMET预测。我们发现六种化合物符合所有药物相似规则，可以作为抑制血小板活化因子(PAF)的有效分子。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

College & Research Libraries INFORMATION SCIENCE & LIBRARY SCIENCE-

CiteScore

3.10

自引率

22.20%

发文量

审稿时长

45 weeks

期刊介绍： College & Research Libraries (C&RL) is the official scholarly research journal of the Association of College & Research Libraries, a division of the American Library Association, 50 East Huron St., Chicago, IL 60611. C&RL is a bimonthly, online-only publication highlighting a new C&RL study with a free, live, expert panel comprised of the study''s authors and additional subject experts.