Identification of novel CA IX inhibitor: Pharmacophore modeling, docking, DFT, and dynamic simulation
Shakthi Devi Packiapalavesam, Venkatesan Saravanan, Anand Mahajan, Mikhlid H. Almutairi, Bader O. Almutairi, Jesu Arockiaraj, M. K. Kathiravan, S. Karthick Raja Namasivayam
Topics & Concepts
PharmacophoreMolecular dynamicsChemistryDocking (animal)HOMO/LUMOLigand (biochemistry)Computational chemistryDensity functional theoryStereochemistryCombinatorial chemistryMoleculeBiochemistryReceptorOrganic chemistryNursingMedicineEnzyme function and inhibitionChemical Reactions and MechanismsSynthesis and Catalytic Reactions