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Depinar是一种基于计算机辅助研究可能抑制新冠病毒与宿主细胞结合及进入的药物。

Depinar, a drug that potentially inhibits the binding and entry of COVID-19 into host cells based on computer-aided studies.

作者信息

Yazdani Meysam, Khezri Jafar, Hadizadeh Nastaran, Amir Zakaria Javad Zamani, Naderi Mousa, Mahmoodian Sahar, Karkhanei Ali Asghar, Razi Farideh, Sanati Mohammad Hossein, Hashemi Ehsan

机构信息

Department of Systems Biotechnology, Institute of Industrial and Environmental Biotechnology, National Institute of Genetic Engineering and Biotechnology (NIGEB), Tehran, I.R. Iran.

Diabetes Research Center, Endocrinology and Metabolism Clinical Sciences Institute, Tehran University of Medical Sciences, Tehran, I.R. Iran.

出版信息

Res Pharm Sci. 2021 May 12;16(3):315-325. doi: 10.4103/1735-5362.314830. eCollection 2021 Jun.

Abstract

BACKGROUND AND PURPOSE

The new coronavirus (Covid-19) has resulted in great global concerns. Due to the mortality of this virus, scientists from all over the world have been trying to employ different strategies to tackle down this concern. This virus enters cells phagocytosis through binding to the angiotensin-converting enzyme II receptor. After invading the body, it can stay hidden in there for a period of up to 24 days (incubation period).

EXPERIMENTAL APPROACH

In this report, by the use of studies we selected several FDA-approved compounds that possess antiviral properties. We chose the viral Spike protein as the target of drug compounds and carried out the screening process for the FDA databank in order to find the most effective ligand.

FINDINGS/RESULTS: The results from dock and MD revealed 10 compounds with high affinity to the receptor-binding domain motif of S protein. The best inhibitors were the ingredients of Depinar, which managed to effectively block the interactions between cells and virus.

CONCLUSION AND IMPLICATION

The results of this study were approved by studies and due to the lack of time; we did not test the efficiency of these compounds through and studies. However, the selected compounds are all FDA approved and some are supplements like vitamin B12 and don't cause any side effects for patients.

摘要

背景与目的

新型冠状病毒(Covid - 19)已引起全球广泛关注。鉴于该病毒的致死性,世界各地的科学家一直在尝试采用不同策略来应对这一问题。这种病毒通过与血管紧张素转换酶II受体结合进入细胞进行吞噬作用。侵入人体后,它可以在体内潜伏长达24天(潜伏期)。

实验方法

在本报告中,通过研究我们挑选了几种具有抗病毒特性的美国食品药品监督管理局(FDA)批准的化合物。我们选择病毒刺突蛋白作为药物化合物的靶点,并对FDA数据库进行筛选过程以找到最有效的配体。

研究结果

对接和分子动力学(MD)结果显示有10种化合物与S蛋白的受体结合域基序具有高亲和力。最佳抑制剂是Depinar的成分,其成功有效阻断了细胞与病毒之间的相互作用。

结论与意义

本研究结果经研究验证,由于时间有限,我们未通过实验和研究测试这些化合物的有效性。然而,所选化合物均为FDA批准的,有些是如维生素B12之类的补充剂,对患者不会造成任何副作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2947/8216164/7bd1f958d1bb/RPS-16-315-g001.jpg

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