Structure conformational, molecular docking and computational investigation of Methyl Linoleate

Abstract

AB S T R A C T: The Methyl Linoleate, also called polyunsaturated fatty acid, is a natural drug synthesis from 100% medicinal plant of L.AegleMarmelos. The title molecules structure conformed through GC-MS results. The geometry structure parameters on the title molecule were optimized and determinate at the same level of B3LYP/6-311++G (d,p) correlated with the XRD database. Thermodynamic properties estimated at different temperatures and the NBO used to analysis inter-intra molecular interaction, the first-order hyperpolarizability were also completed. The DFT were computed NMR, energy gap reported 5.33 eV it is related to biological activity and MEP used to predict the chemical reactive site of electrophilic and nucleophilic attack. The TD-DFT executed UV-Visible spectra found at 266 nm is good agreements with experimental value and the FT-IR spectra of each vibrational mode compared with the theoretical spectra and potential energy distribution PED% carried out. The PES studies have been estimated to investigate the configuration analysis of double bond. The molecular docking found the stability of protein-ligand complex on 4HOE receptor against candida diagnosis.

Keywords

• Methyl Linoleate
• FT-IR
• UV-Vis
• DFT
• NBO
• PES