https://orcid.org/0000-0002-1688-5427
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Abstract
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.
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Disclosure statement
No potential conflict of interest was reported by the author(s).
Author contributions
Conceptualization, Dr. Sheeja Mol G. P. Methodology, Dr. Sheeja Mol G. P., Anuroopa G. Nath, I. Hubert Joe. Writing original draft: Dr. Sheeja Mol G. P. Writing-review and editing: Dr. Sheeja Mol G. P., Dr. D. Arul Dhas.