Identification of novel DNA gyrase inhibitor by combined pharmacophore modeling, QSAR analysis, molecular docking, molecular dynamics, ADMET and DFT approaches
Anguraj Moulishankar, Sankaranarayanan Murugesan, Sundarrajan Thirugnanasambandam, Jothieswari Dhamotharan, Dhanalakshmi Mohanradja, Ponnurengam Malliappan Sivakumar
Topics & Concepts
PharmacophoreQuantitative structure–activity relationshipDNA gyraseIn silicoDocking (animal)Computational biologyIdentification (biology)ChemistryMolecular modelMolecular dynamicsStereochemistryBiologyBiochemistryComputational chemistryMedicineEscherichia coliNursingBotanyGeneComputational Drug Discovery MethodsSynthesis and biological activitySynthesis and Characterization of Heterocyclic Compounds