Spectroscopic, DFT study, and molecular docking investigation of N-(3-methylcyclohexyl)-2-phenylcyclopropane-1-carbohydrazide as a potential antimicrobial drug

Design, synthesis, and molecular docking studies of N-substituted sulfonamides as potential anticancer therapeutics

“…This method can indicate the optimal mechanism for drug and biomolecule interaction, on the basis of prediction of the binding affinity between these molecules and proteins. 42 Here, we used molecular docking tools to gain insight into the molecular interactions between small molecules (e.g., sulfonamide compounds) and particular protein targets (e.g., carbonic anhydrase), and to determine or validate their potential as anticancer agents.…”

Antibacterial activity and DNA interaction of triazine iron and ruthenium complexes: spectroscopic, voltammetric and theoretical studies

“…[22][23][24] The density functional theory (DFT) is an efficient quantum chemical computing approach for determining the molecule geometry and spectroscopic properties. 25,26 Many functions were used in the DFT calculation method. The B3LYP function, together with Becke's three parametric hybrid exchange functions and the Lee-Yang-Parr correlation function, is a popular function used to theoretically calculate the molecular properties of organic molecules and metal complexes.…”