Ligand based pharmacophore modelling and integrated computational approaches in the quest for small molecule inhibitors against hCA IX
Venkatesan Saravanan, Bharath Kumar Chagaleti, Shakthi Devi Packiapalavesam, Muthukumaradoss Kathiravan
Abstract
for the lead compounds and high stability margin in the dynamics study concludes that these lead compounds demonstrated outstanding potential for hCA IX inhibitory action theoretically and that further experimental studies for selective inhibition are inevitable.
Topics & Concepts
PharmacophoreLigand (biochemistry)Small moleculeChemistryCombinatorial chemistryMoleculeComputational biologyComputer scienceComputational chemistryStereochemistryBiologyBiochemistryOrganic chemistryReceptorEnzyme function and inhibitionComputational Drug Discovery MethodsSynthesis and Biological Evaluation