Quantum chemical computations of electronic properties and drug activity of a naturally occurring dihydrocadambine biomolecule

Abstract

DFT calculations of spectroscopic characteristics, NLO properties, HOMO-LUMO energy band gap, MESP surface, chemical reactivity, thermo-chemical parameters and molecular docking studies on the title molecule have been reported in this paper. The IR active vibrations, (proton, C13) NMR chemical shifts and UV–visible absorption peak have been observed to be in good conformity with the corresponding values measured experimentally. The small HOMO- LUMO energy band gap favors the high value of first order hyper polarizability which may be exploited for nonlinear optical applications of this molecule. It binds with 1HSG, 2NMO, 1GCN and 3I40 protein receptors which reveal its drug activity.