Exploring molecular docking with MM-GBSA and molecular dynamics simulation to predict potent inhibitors of cyclooxygenase (COX-2) enzyme from terpenoid-based active principles of <i>Zingiber</i> species
Ananya Nayak, Ayushman Gadnayak, Khirabdhi Tanaya Dash, Sudipta Jena, Asit Ray, Sanghamitra Nayak, Ambika Sahoo
Abstract
evaluation as COX-2 inhibitors, which would lead to the development of more potent and efficient anti-inflammatory drugs.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
Docking (animal)PharmacophoreChemistryCyclooxygenaseMolecular dynamicsPharmacologyEnzymeActive siteBiochemistryComputational biologyBiologyMedicineComputational chemistryNursingInflammatory mediators and NSAID effectsComputational Drug Discovery MethodsPharmacological Effects of Natural Compounds