Chemical structure, substitution effect, and drug-likeness applied to quercetin and its derivatives

Abstract

In the current study, molecular geometry, electronic structure, effect of the substitution, and structure physical-chemistry relationship for Quercetin derivatives have been studied by DFT (B3LYP) theory and Hartree-Fock (HF). The calculated values, net charges, MESP contours/surfaces have also been drawn to explain the electronic reactivity of Quercetin, bond lengths, dipole moments, heats of formation, QSAR properties, Lipinski’s parameters, Ligand efficiency (LE), Lipophilic Efficiency (LipE), are reported and discussed, to understand the biological activity of the Quercetin Derivatives.