Solute-solvent interactions, electrostatic & covalent surface analysis, and pharmacokinetic studies via in-silico simulation on diethyl 3-hydroxyglutarate: Anti-hypercholesterolemia activity
M. Lawrence, P. Rajesh, M. Thirunavukkarasu, S. Muthu
Topics & Concepts
Natural bond orbitalChemistryHyperpolarizabilityLipinski's rule of fiveComputational chemistryDensity functional theoryMoleculeAtoms in moleculesFukui functionCovalent bondMolecular dynamicsSolvent effectsSolvatochromismSolventIn silicoOrganic chemistryPolarizabilityBiochemistryGeneElectrophileCatalysisNonlinear Optical Materials ResearchFree Radicals and AntioxidantsSynthesis and biological activity