As new drug development is a long process, reuse of bioactives may be the
answer to new epidemics; thus, screening existing bioactive compounds
against a new SARS-CoV-2 infection is an important task. With this in mind,
we have systematically screened potential odorant molecules in the treatment
of this infection based on the affinity of the selected odorant compounds on
the studied enzyme and the sequence identity of their target proteins
(olfactory receptors) to the same enzyme (the main protease of SARS-CoV-2).
A total of 12 musk odorant compounds were subjected to a molecular docking
and molecular dynamics study to predict their impact against the main
protease of SARS-CoV- 2. In this study, we have identified two musk-scented
compounds (androstenol and vulcanolide) that have good binding energy at the
major protease binding site of SARS-CoV-2. However, the RMSD values recorded
during dynamic simulation show that vulcanolide exhibits high stability of
the protein-ligand complex compared to androstenol. The perspectives of this
work are as follows: in vitro, in vivo, and clinical trials to verify the
computational findings.