Synthesis, X-ray structural, characterization, NBO and HOMO–LUMO analysis using DFT study of 4-methyl-N-(naphthalene-1-yl)benzene sulfonamide

Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies

“…Natural bond orbital analysis provides an efficient method for studying intra and intermolecular bonding interaction among bonds, and provides a convenient basis for investigation charge transfer or conjugative in molecular systems. The stabilization energy E2 is obtained based on second-order perturbation [ 26 , 27 , 28 ]. Where q i is the donor orbital occupancy, E i and Ej are diagonal elements and F(i,j) is the Fock matrix elements.…”

Quantum chemical calculations, spectroscopic studies and molecular docking investigations of the anti-cancer drug quercitrin with B-RAF inhibitor

“…The Fukui function is an important aspect of developing a pharmaceutical product since it is used to identify the electron density based on local reactivity descriptors, which are used to predict the chemical reactivity of the molecule [ 40 , 41 , 42 , 43 ]. The atoms may possess a positive or negative mulliken charge in accordance with the number of electrons surrounding them.…”

One-pot synthesis, NMR, quantum chemical approach, molecular docking studies, drug-likeness and in-silico ADMET prediction of novel 1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-(furan-2-yl)-4,5-diphenyl-1H-imidazole derivatives

“…In the present work, quantum mechanical calculations were performed with Gaussian-03 program. At the very first step of DDFDI calculations, the geometry occupied from the preliminary structure was fully optimized by density functional theory (DFT) using the Becke3-Lee-Yang-Parr (B3LYP) with standard 6-31 G (d, p) as the basis set [21] , [22] .…”