Discovery of newer pyrazole derivatives with potential anti-tubercular activity via 3D-QSAR based pharmacophore modelling, virtual screening, molecular docking and molecular dynamics simulation studies
Palmi Modi, Shivani Patel, Mahesh T. Chhabria
Topics & Concepts
PharmacophoreINHAVirtual screeningLipinski's rule of fivePyrazoleMycobacterium tuberculosisDocking (animal)StereochemistryProtein Data Bank (RCSB PDB)ChemistryCombinatorial chemistryQuantitative structure–activity relationshipActive siteComputational biologyEnzymeBiologyTuberculosisBiochemistryIn silicoMedicineGeneNursingPathologyTuberculosis Research and EpidemiologyComputational Drug Discovery MethodsSynthesis and biological activity