换一批Phytoconstituents from ten natural herbs as potent inhibitors of main protease enzyme of SARS-COV-2: <i>In silico</i> study.
第一作者：
Nitish,Kumar
第一单位：
Department of Pharmaceutical Sciences, Guru Nanak Dev University, Amritsar, Punjab, India, 143005.;Drug and Pollution testing Lab, Guru Nanak Dev University, Amritsar, Punjab, India, 143005.
作者：
关键词
ACE-2, Angiotensin converting enzyme- 2ADMETADMET, absorption, Distribution, metabolism, excretion and toxicityAla, AlanineApprox., approximatelyArg, arginineAsn, AsparagineAsp, Aspartic acidCADD, Computer Aided Drug DesignCHARMM, Chemistry at Harvard Macromolecular MechanicsCOV, coronavirusCOVID, Novel corona-virus diseaseCovid-19Cys, cysteineDSBDS, Dassault's Systems Biovia's Discovery studioGln, GlutamineGlu, glutamateGly, GlycineHis, histidineIle, isoleucineK, KelvinKcal/mol, kilo calories per molLeu, LeucineLeu, leucineLys, LysineMD, Molecular DynamicsMet, MethionineMoISA, Molecular Surface AreaMolecular dynamic simulationsMpro proteinMpro, Main protease enzymeN protein, nucleocapsid proteinNI, N-(4-methylpyridin-3-yl) acetamide inhibitorNPT, amount of substance (N), pressure (P) and temperature (T)NVT, amount of substance (N), volume (V) and temperature (T)Natural Antiviral herbsPDB, protein data bankPPB, plasma protein bindingPSA, Polar Surface AreaPhi, PhenylalaninePro, ProlineRCSB, Research Collaboratory for Structural BioinformaticsRMS, Root Mean SquareRMSD, Root Mean Square DeviationRMSF, root mean square fluctuationsRNA, Ribonucleic acidSAR-COV-2, severe acute respiratory syndrome coronavirus 2SDF, structure data formatSer, serineT, TemperatureThr, ThreonineTrp, TryptophanTyr, TyrosineVal, ValinekDa, kilo DaltonnCOV-19, Novel Coronavirus 2019ns/nsec, nano secondsps, pentosecondsrGyr, Radius of gyrationw.r.t., with respect to?, angstromα, alphaβ, beta
DOI
10.1016/j.phyplu.2021.100083
PMID
35403086
发布时间
2025-06-06
- 浏览4
Phytomedicine plus
2021年1卷4期
100083页
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