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鞘氨醇霉素作为 COVID-19 靶点的潜在分子：计算机模拟方法和体外验证。

Setomimycin as a potential molecule for COVID‑19 target: in silico approach and in vitro validation.

机构信息

Fermentation & Microbial Biotechnology Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu, 180001, India.

Academy of Scientific and Innovative Research, CSIR- Human Resource Development Centre, Campus Ghaziabad, Ghaziabad, 201002, India.

出版信息

Mol Divers. 2023 Apr;27(2):619-633. doi: 10.1007/s11030-022-10441-5. Epub 2022 May 27.

DOI:10.1007/s11030-022-10441-5
PMID:35622309
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9136828/
Abstract

COVID-19 pandemic caused by the SARS-CoV-2 virus has led to a worldwide crisis. In view of emerging variants time to time, there is a pressing need of effective COVID-19 therapeutics. Setomimycin, a rare tetrahydroanthracene antibiotic, remained unexplored for its therapeutic uses. Herein, we report our investigations on the potential of setomimycin as COVID-19 therapeutic. Pure setomimycin was isolated from Streptomyces sp. strain RA-WS2 from NW Himalayan region followed by establishing in silico as well as in vitro anti-SARS-CoV-2 property of the compound against SARS-CoV-2 main protease (M). It was found that the compound targets M enzyme with an IC value of 12.02 ± 0.046 μM. The molecular docking study revealed that the compound targets Glu166 residue of M enzyme, hence preventing dimerization of SARS-CoV-2 M monomer. Additionally, the compound also exhibited anti-inflammatory and anti-oxidant property, suggesting that setomimycin may be a viable option for application against COVID-19 infections.

摘要

由 SARS-CoV-2 病毒引起的 COVID-19 大流行导致了一场全球危机。鉴于不时出现的新变种，我们迫切需要有效的 COVID-19 治疗方法。鞘氨醇霉素是一种罕见的四氢蒽抗生素，其治疗用途仍未得到探索。在此，我们报告了我们对鞘氨醇霉素作为 COVID-19 治疗药物的潜力的研究。纯鞘氨醇霉素是从喜马拉雅山西北部的链霉菌菌株 RA-WS2 中分离出来的，随后对该化合物针对 SARS-CoV-2 主要蛋白酶（M）的抗 SARS-CoV-2 特性进行了计算机模拟和体外研究。结果发现，该化合物以 12.02 ± 0.046 μM 的 IC 值靶向 M 酶。分子对接研究表明，该化合物靶向 M 酶的 Glu166 残基，从而阻止 SARS-CoV-2 M 单体的二聚化。此外，该化合物还表现出抗炎和抗氧化特性，这表明鞘氨醇霉素可能是对抗 COVID-19 感染的可行选择。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0714/9136828/a92bb8e79859/11030_2022_10441_Fig9_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0714/9136828/b8b261e6b609/11030_2022_10441_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0714/9136828/461d0f70a59c/11030_2022_10441_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0714/9136828/84e019b32959/11030_2022_10441_Fig3a_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0714/9136828/a2db6a365154/11030_2022_10441_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0714/9136828/c90009d1510e/11030_2022_10441_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0714/9136828/4535aeb8d864/11030_2022_10441_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0714/9136828/2c8488409e2c/11030_2022_10441_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0714/9136828/ee13cf3fb268/11030_2022_10441_Fig8_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0714/9136828/a92bb8e79859/11030_2022_10441_Fig9_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0714/9136828/b8b261e6b609/11030_2022_10441_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0714/9136828/461d0f70a59c/11030_2022_10441_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0714/9136828/84e019b32959/11030_2022_10441_Fig3a_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0714/9136828/a2db6a365154/11030_2022_10441_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0714/9136828/c90009d1510e/11030_2022_10441_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0714/9136828/4535aeb8d864/11030_2022_10441_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0714/9136828/2c8488409e2c/11030_2022_10441_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0714/9136828/ee13cf3fb268/11030_2022_10441_Fig8_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0714/9136828/a92bb8e79859/11030_2022_10441_Fig9_HTML.jpg

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