Quantum chemical computations, fluorescence spectral features and molecular docking of two biologically active heterocyclic class of compounds

Abstract This work is an effort for determination of excited and ground state values dipole moments also quantum chemical computation two biologically active heterocyclic class compounds namely 3-[2-Oxo-2-(2-oxo-2H-chromen-3-yl)-ethylidene]-1,3-dihydro-indol-2-one (3OCE) 3-[2-Oxo-2-(3-oxo-3H-benzo[f]chromen-2-yl)-ethylidene]-1,3-dihydro-indol-2-one (3OBC). Redshift displayed by both the with some enhancement in polarity solvent. The selected molecules show comparatively more polar nature than state, this indicated large moment state. DFT calculations B3LYP/6?311+G (d, p) basis sets using compound’s property such as analysis frontier molecular orbital were used studying reactivity kinetic stability compounds. MEP, NBO Mulliken charges are further studied. exhibit great amount energy stabilization, which depicted transfer proton showed natural bond (NBO) within donor-acceptor. indices electrophilicity local softness solute being calculated help Fukui function. In order to observe biophysical properties compounds, docking studies performed periplasmic proteins (PDB ID: 2IPM 2IPL).