Molecular dynamics simulation analysis of conessine against multi drug resistant Serratia marcescens
Dhusia K, Raja K, Thomas P, Yadav P, Ramteke P. Molecular dynamics simulation analysis of conessine against multi drug resistant Serratia marcescens. Infection Genetics And Evolution 2018, 67: 101-111. PMID: 30396000, DOI: 10.1016/j.meegid.2018.11.001.Peer-Reviewed Original ResearchMeSH KeywordsAlkaloidsAnti-Bacterial AgentsBacterial ProteinsBinding SitesCatalytic DomainDrug Evaluation, PreclinicalDrug Resistance, Multiple, BacterialHydrogen BondingLigandsMolecular ConformationMolecular Dynamics SimulationProtein BindingProtein Interaction MappingProtein Interaction MapsQuantitative Structure-Activity RelationshipSerratia marcescensConceptsRoot mean square fluctuationRoot-mean-square deviationVirtual screening of potential inhibitorsPotential inhibitorsSerratia marcescensMolecular dynamics simulation analysisScreening of potential inhibitorsZINC databaseVirtual screeningBinding posesCrystallographic structureOrnithine decarboxylaseInfluence ligand bindingSquare fluctuationOrnithine decarboxylase enzymeStructural conformationInhibition propertiesMDS studiesScreening inhibitorsLigand bindingInhibitory potentialConformationSquare deviationPolyamine biosynthesisNosocomial disease
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