Identification of apigenin-4’-glucoside as bacterial DNA gyrase inhibitor by QSAR modeling, molecular docking, DFT, molecular dynamics, and in vitro confirmation studies
Manoharan Harini, K. Kavitha, Vadivel Prabakaran, Anandan Krithika, S. Chandel Dinesh, Arumugam Rajalakshmi, G. Suresh, Rengarajulu Puvanakrishnan, B. Ramesh
Topics & Concepts
Quantitative structure–activity relationshipDNA gyraseDocking (animal)Molecular dynamicsChemistryAntibacterial activityApigeninComputational chemistryDensity functional theoryStereochemistryBiologyFlavonoidBiochemistryBacteriaEscherichia coliGeneticsGeneMedicineAntioxidantNursingComputational Drug Discovery MethodsFree Radicals and AntioxidantsBioactive Compounds and Antitumor Agents