Molecular Structure, Spectroscopic, Quantum Computational, and Molecular Docking Investigations on Propyl Gallate

Abstract

Propyl gallate was characterized by utilizing quantum computational investigations using the DFT technique and B3LYP/6-311++G (d, p) basis set using GAUSSIAN 16 W software. The FT-IR, FT-RAMAN, UV-Vis, and NMR chemical shifts of propyl gallate were studied theoretically and experimentally. The estimated vibrational wavenumbers were scaled using a suitable scaling factor after the optimized geometrical parameters were determined. FMO and the HOMO-LUMO energy gap were calculated using the TD-DFT method. NBO and NLO properties were also calculated. The reactive sites were predicted using MEP, ELF, LOL, and RDG. Propyl gallate follows Lipinski's rule and has good drug-likeness, according to the bioactivity evaluation. Molecular docking was performed and the protein-ligand binding properties were discussed and compared to pharmaceuticals already in use against COVID-19, which showed good suppression of SARS-CoV-2. Propyl gallate assay studies were used to predict antibacterial and anti-inflammatory properties. These discoveries could help researchers figure out how to employ the title compound to prevent and cure SARS-CoV-2.

Keywords:

• DFT
• FT-IR
• FT-Raman
• HOMO-LUMO
• RDG
• Molecular docking
• in vitro

Acknowledgment

The authors acknowledge Tamil Nadu State Council for Science and Technology (TNSCST), DOTE campus, Chennai for funding this S & T project under the grant number TNSCST/STP/Covid-19/2020-21/3704.

Author contributions

Eunice E: Conceived and designed the experiments; Performed the experiments; Analyzed and interpreted the data; Contributed reagents, materials, analysis tools, or data; Wrote the paper. Johanan Christian Prasana: Conceived and designed the experiments; Analyzed and interpreted the data.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Data availability statement

Data included in article/supplementary material/referenced in article.

Additional information

Funding

This research received a specific grant (TNSCST/STP/Covid-19/2020-21/3704) from Tamil Nadu State Council for Science and Technology – S & T funded project funding DOTE campus, Chennai.