Topological and Reactivity Descriptor of Carisoprodol from DFT and Molecular Docking Approach

This study aims to investigate the optimized structure and parameters of carisoprodol from DFT/B3LYP/6-31G(d,p) level theory. The molecular electrostatic potential (MEP) map signifies that positive across hydrogen amine group (NH2) negative around carbonyl groups (C=O). HOMO-LUMO energy gap was found be 8.1064 eV. global local reactivity describe possible chemical reactive sites in molecule. topological analysis electron localization function (ELF) localized orbital locator (LOL) revealed charge atoms. hyper-conjugative interaction between donor acceptor showed LP(2) O4? ?*(O2-C16) plays a vital role stability. docking simulation encircles behaves as good inhibitor with target protein, Tyrosine-protein kinase ABL.