{"title":"DFT and Molecular Docking Studies of an Antiviral Drug: Molnupiravir","authors":"","doi":"10.56042/ijpap.v61i9.3125","DOIUrl":null,"url":null,"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.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":null,"pages":null},"PeriodicalIF":0.6000,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Indian Journal of Pure & Applied Physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.56042/ijpap.v61i9.3125","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
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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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.
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