Culinary spice bioactives as potential therapeutics against SARS-CoV-2: Computational investigation.

Background: Coronavirus disease-2019 (COVID-19) is an infectious pandemic caused by SARS-CoV-2. SARS-CoV2 main protease (Mpro) and spike protein are crucial for viral replication and transmission. Spike protein recognizes the human ACE2 receptor and transmits SARS-CoV-2 into the human body. Thus, Mpro, spike protein, and
ACE2 receptor act as appropriate targets for the development of therapeutics against SARS-CoV-2. Spices are
traditionally known to have anti-viral and immune-boosting activities. Therefore, we investigated the possible
use of selected spice bioactives against the potential targets of SARS-CoV-2 using computational analysis.
Methods: Molecular docking analysis was performed to analyze the binding efficiency of spice bioactives against
SARS-CoV-2 target proteins along with the standard drugs. Drug-likeness properties of selected spice bioactives
were investigated using Lipinski’s rule of five and the SWISSADME database. Pharmacological properties such as
ADME/T, biological functions, and toxicity were analyzed using ADMETlab, PASS-prediction, and ProTox-II
servers, respectively.
Results: Out of forty-six spice bioactives screened, six bioactives have shown relatively better binding energies
than the standard drugs and have a higher binding affinity with at least more than two targets of SARS-CoV-2.
The selected bioactives were analyzed for their binding similarities with the standard drug, remdesivir, towards
the targets of SARS-CoV-2. Selected spice bioactives have shown potential drug-likeness properties, with higher
GI absorption rate, lower toxicity with pleiotropic biological roles.
Conclusions: Spice bioactives have the potential to bind with the specific targets involved in SARS-CoV-2 infection
and transmission. Therefore, spice-based nutraceuticals can be developed for the prevention and treatment of
COVID-19.