期刊
JOURNAL OF AYURVEDA AND INTEGRATIVE MEDICINE
卷 13, 期 2, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.jaim.2021.05.003
关键词
SARS CoV-2 virus; M-pro; In silico molecular docking; Phytochemical; Indian spices; Medicinal plants
资金
- Department of Science and Technology, Government of West Bengal, India [SG/WBDST/ST 1000114/2016]
This study used in silico molecular docking approach to investigate whether phytochemicals from Indian spices and medicinal plants can be used as alternative therapeutic agents to synthetic drugs.
Background: The recent outbreak of the novel SARS-CoV-2 across the globe and the absence of specific drug against this virus lead the scientific community to look into some alternative indigenous treatments. India as a hub of Ayurvedic and medicinal plants can shed light on its treatment using specific active bio-molecules from these plants. Objectives: Keeping our herbal resources in mind, we were interested to inquire whether some phytochemicals from Indian spices and medicinal plants can be used as alternative therapeutic agents in contrast to synthetic drugs. Materials and methods: We used in silico molecular docking approach to test whether bioactive molecules of herbal origin such as hyperoside, nimbaflavone, ursolic acid, 6-gingerol, 6-shogaol and 6-paradol, curcumin, catechins and epigallocatechin, alpha-Hederin, piperine could bind and potentially block the M(pro)enzyme of the SARS-CoV-2 virus. Results: Ursolic acid showed the highest docking score (-8.7 kcal/mol) followed by hyperoside (-8.6 kcal/mol), alpha-Hederin (-8.5 kcal/mol) and nimbaflavone (-8.0 kcal/mol). epigallocatechin, catechins, and curcumin also exhibited high binding affinity (Docking score -7.3, -7.1 and -7.1 kcal/mol) with the M-pro. The remaining tested phytochemicals exhibited moderate binding and inhibitory effects. Conclusion: This finding provides a basis for biochemical assay of tested bioactive molecules on SARS-CoV-2 virus. (c) 2021 The Authors. Published by Elsevier B.V. on behalf of Institute of Transdisciplinary Health Sciences and Technology and World Ayurveda Foundation. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据