DFT and Molecular Docking Studies of an Antiviral Drug: Molnupiravir

IF 0.6 4区物理与天体物理 Q4 PHYSICS, MULTIDISCIPLINARY

Indian Journal of Pure & Applied Physics Pub Date : 2023-01-01 DOI:10.56042/ijpap.v61i9.3125

引用次数: 0

Abstract

This paper presents computational analysis of molnupiravir, the first orally administered antiviral drug approved by MHRA for the cure of COVID-19. Molnupiravir is the derivative of N4-hydroxycytidine with a ribose residue attached to an isobutyrate ester group. Method based on DFT has been employed to establish the optimised structure, electronic and optical parameters of the drug molecule. Further, molecular docking of molnupiravir on SARS-CoV-2 protein, glucocorticoid receptor (PDB ID: 1M2Z) has been performed so as to examine the preferred affinity and binding pattern of the drug.

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抗病毒药物莫努匹拉韦的DFT与分子对接研究

本文介绍了molnupiravir的计算分析，molnupiravir是MHRA批准治疗COVID-19的第一种口服抗病毒药物。Molnupiravir是n4 -羟基胞苷的衍生物，其核糖残基与异丁酸酯基团相连。采用基于DFT的方法建立了药物分子的优化结构、电子和光学参数。此外，我们还将molnupiravir与SARS-CoV-2蛋白糖皮质激素受体(PDB ID: 1M2Z)进行了分子对接，以检验该药物的首选亲和力和结合模式。

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

Indian Journal of Pure & Applied Physics 物理-物理：综合

CiteScore

1.30

自引率

14.30%

发文量

审稿时长

7 months

期刊介绍： Started in 1963, this journal publishes Original Research Contribution as full papers, notes and reviews on classical and quantum physics, relativity and gravitation; statistical physics and thermodynamics; specific instrumentation and techniques of general use in physics, elementary particles and fields, nuclear physics, atomic and molecular physics, fundamental area of phenomenology, optics, acoustics and fluid dynamics, plasmas and electric discharges, condensed matter-structural, mechanical and thermal properties, electronic, structure, electrical, magnetic and optical properties, cross-disciplinary physics and related areas of science and technology, geophysics, astrophysics and astronomy. It also includes latest findings in the subject under News Scan.