An Investigation on the Molecular Structure, Anti-Inflammatory Ability of (E) -3-(3-Chlorophenyl)- N-(4-Hydroxy-3-Methoxy Benzyl) Acryl Amide: DFT Calculations and Docking Simulations

The present work identified to study of the structural parameters and anti-inflammatory activity of (E)-3-(3-chlorophenyl)-N-(4-hydroxy-3-methoxy benzyl) acryl amide by using theoretical techniques. Vibrational distributions were carried out by using VEDA software. The NPA of the title compound was determined. The intra-molecular interactions and hyper-conjugative interactions were determined by using NBO analysis. The FMO analysis was used to identify the chemical stability of the title compound. The Topology analyses of (E) −3-(3-chlorophenyl)-N-(4-hydroxy-3-methoxy benzyl) acryl amide was determined using MULTIWFN software. Molecular electrostatic potential exhibits the nucleophilic attack and electrophilic attack region of the title compound. Hirschfeld surface analysis of (E)-3-(3-chlorophenyl)-N-(4-hydroxy-3-methoxy benzyl) acryl amide was done and the obtained fingerprint plots reveal the interactions within the compound. Molecular docking was done on the (E)-3-(3-chlorophenyl)- N-(4-hydroxy-3-methoxy benzyl) acryl amide with TRPV1, DNA, and BSA to study the hydrogen bond energy interaction. To identify the pharmacokinetic nature of the title compound using the SWISSADME online tool.