1Department of Plant Biotechnology, Centre for Plant Molecular Biology and Biotechnology, Tamil Nadu Agricultural University, Coimbatore, Tamil Nadu, India
2Department of Plant Molecular Biology and Bioinformatics, Centre for Plant Molecular Biology and Biotechnology, Tamil Nadu Agricultural University, Coimbatore, Tamil Nadu, India
3Department of Agricultural Microbiology, Tamil Nadu Agricultural University, Coimbatore, Tamil Nadu, India
4Department of Forest Biology and Tree Improvement, Forest College and Research Institute, Tamil Nadu Agricultural University, Mettupalayam, Tamil Nadu, India
*Corresponding author e-mail: gnanam.r@tnau.ac.in
Online Published on 20 September, 2023.
Bixin, an apocarotenoid from the seeds of Bixa orellana L., exhibits various pharmacological activities. The current research was focused on COVID-19 targets to screen Bixin through ADMET analysis and molecular docking approaches. ADMET prediction of bixin satisfied physicochemical properties, Lipinski’s rule and more drug-like characteristics than the synthetic drug, Remdesivir. Docking analysis of Bixin and Remdesivir with covid targets exhibited binding energies of -5.6 to -7.2 kcal/mol and -5.9 to -8.8 kcal/mol respectively. Bixin interacted with papain-like protease of SARS CoV-2 with the highest docking score of -7.2 kcal/mol than Remdesivir (-6.8 kcal/mol) and formed hydrogen bonds with ARG 65 and TYR 64 of A chain respectively. Bixin interacted with COVID-19 main protease and the computed binding energy was -6.4 kcal/mol and a hydrogen bond was formed with THR 292 of A chain while Remdesivir had a binding energy of -5.9 kcal/mol that formed three hydrogen bonds with ARG 131, THR 199, and LEU 287 of A chain. These lower affinities of bixin provide valuable insights into effectiveness of the natural compound for inhibitory activity against Papain-like protease (PLpro) of SARS CoV-2 and main protease of COVID-19.
Bixin, Anti-viral, Covid-19, Molecular docking, Remdesivir
