A structure-based approach to explore novel COX-2 inhibitors using pharmacophore modelling, 3D-QSAR analysis, virtual screening and dynamics simulation study
Prayaga Rajappan Krishnendu, Sonu Benny, Sunil Kumar, Jayalakshmi Jayan, Vaishnav Bhaskar, Leena K. Pappachen, T P Aneesh, Mohamed A. Abdelgawad, Mohammed M. Ghoneim, Orazio Nicolotti, Subin Mary Zachariah, Bijo Mathew
Topics & Concepts
ChemistryQuantitative structure–activity relationshipPharmacophoreVirtual screeningDocking (animal)Lipinski's rule of fiveMoleculeStereochemistryComputational chemistryIn silicoOrganic chemistryBiochemistryMedicineNursingGeneInflammatory mediators and NSAID effectsSynthesis and biological activityComputational Drug Discovery Methods