换一批Identification of novel DNA gyrase inhibitor by combined pharmacophore modeling, QSAR analysis, molecular docking, molecular dynamics, ADMET and DFT approaches.
第一作者：
Anguraj,Moulishankar
第一单位：
Department of Pharmaceutical Chemistry, SRM College of Pharmacy, SRM Institute of Science and Technology, Kattankulathur, Chengalpattu 603203, Tamil Nadu, India.
作者：
关键词
A, Percent ratio of active compounds in the hit listY, Number of active Compounds percent of yieldsADMET studyADMET, Absorption Distribution Metabolism Excretion, ToxicityATP, Adenosine triphosphateAbbriviations: QSAR, Quantitative Structure-Activity RelationshipAro, aromatic centerB3LYP, Beck's three-parameter hybrid functionalCCC, concordance correlation coefficientDFT, Density functional theoryDOTS, Directly Observed Therapy Short-courseE, enrichment factorFNs, false negativesFPs, false positivesGA, genetic algorithmsGH, Güner-Henry score or Goodness of hit scoreHBA, hydrogen bond acceptorHBD, hydrogen bond donarHBD, hydrogen bond donorHOMO, Highest occupied molecular orbitalHt, Hit listHydA, hydrophobic atomLMO, Leave many outLOF, Friedman's lack of fitLOO, leave one outLUMO, Lowest unoccupied molecular orbitalMAE, Mean absolute errorMDR-Tb, multidrug resistance tuberculosisMDS, Molecular dynamics simulationMIC, minimum inhibitory concentrationMLR, multiple linear regressionsMMV, Molegro Molecular ViewerMOE, Molecular Operating EnvironmentMolecular modelingMycobacterium tuberculosisOECD, Organisation for Economic Co-operation and DevelopmentOLS, Ordinary Least SquaresPDB, Protein Data BankPiN, Pi ring normal or aromatic ringQ(2)(LOO), Cross validationQSARQuinoline – aminopiperidine derivativesR(2)(ad), Adjusted coefficient of determinationR(2), Coefficient of determinationRMSD, Root mean square deviationRMSE, Root mean square errorRMSF, Root mean square fluctuationS, Standard deviationTB, TuberculosisTNs, true negativesTPs, true positivesVMD, Visual Molecular DynamicsWHO, World Health OrganizationXDR-Tb, extensive drug resistance tuberculosislogP, Partition coefficientpMIC, logarithmic scale of the minimum inhibitory concentration
医学主题词
量化构效关系(Quantitative Structure-Activity Relationship);拓扑异构酶II抑制剂(Topoisomerase II Inhibitors);结核分枝杆菌(Mycobacterium tuberculosis);DNA促旋酶(DNA Gyrase);抗结核药(Antitubercular Agents);分子动力学模拟(Molecular Dynamics Simulation);喹啉类(Quinolines);哌啶类(Piperidines)
DOI
10.1016/j.actatropica.2024.107460
PMID
39527993
发布时间
2024-12-12
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Acta tropica
107460页
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