Simulated spectra (IR and Raman), NLO, AIM and molecular docking of carisoprodol from DFT approach

Abstract

The aim of this study to explore the spectroscopic behavior of carisoprodol in terms of simulated spectra (IR and Raman).. The intramolecular H-bond of the molecule has been inspected from the Atoms in Molecule (AIM) approach which infers that there exist partial covalent H-bond in nature. The protein-ligand binding activity of the drug molecule has been analyzed theoretically from the molecular docking approach with the predicted targets in terms of binding energy and conventional H-bond with residue. The molecular docking analysis of the title molecule explores that the binding energy with the protein acetylcholinesterase is more than the protein epoxide hydrolase1. The nonlinear optical (NLO) behavior of title molecule has been scrutinized which motivates that the potent use of the molecule as NLO material.
 BIBECHANA 18 (2021) 48-57

Frontier molecular orbitals, MEP, NBO, and vibrational spectra of Mesalamine: A first principle study from DFT and molecular docking approaches

“…The chemical and optical properties of organic compound can be described from UV-Vis and frontier molecular orbital analysis. In molecular system the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) have prominent role in chemical reaction 25 . The stability and chemical reactivity of the molecule are measured by the energy of the LUMO orbital (EL) and the HOMO orbital (EH), as well as their energy gap (ΔEL-H).…”

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

“…Recently, Liu et al (2020) studied the binding activity of carisoprodol on GABA (Gamma-Aminobutyric Acid) receptor by both docking and molecular dynamics (MD) simulation methods. Chaudhary et al (2021a) performed AIM analysis and investigated vibrational spectra and the nonlinear optical (NLO) properties of the title molecule. However, the structural and spectroscopic properties like calculation of optimized parameters, NBO analysis, HOMO and LUMO energies, MEP, global and local reactivity, the electron localization function (ELF), and the localized orbital locator (LOL) have not been conducted so far.…”