DFT CALCULATIONS AND MOLECULAR DOCKING STUDY IN 6-(2”-PYRROLIDINONE-5”-YL)-(-) EPICATECHIN MOLECULE FROM FLAVONOIDS

The 6-311G(d,p) and SDD basis sets have been used to calculate the vibration frequencies, DFT/B3LYP approach was optimize structure. energy gap of molecule has calculated using lowest unoccupied molecular orbital (LUMO) with highest occupied (HOMO). stability charge delocalization Title investigated natural bond (NBO) analysis. dipole moment, polarizability, first-order hyperpolarizability, as well electrostatic potentially (MEP) thermodynamic features, compute nonlinear optical (NLO) behavior title molecule. Schrödinger program conduct docking works determine information about interactions between AChE BChE enzymes chemical. In addition, a study analyzed for compounds PEP synthase binding protenins (PDB:4M0E) (PDB:6SAM) Discovery Studio 2021 Client program. Compound showed -7.105 kcal/mol while inding score -7.784 kcal/mol.