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

Jagadish Natesh; Priya Mondal; Dhanamjai Penta; Abdul Ajees Abdul Salam; Syed Musthapa Meeran

doi:10.1016/j.compbiomed.2020.104102

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

Comput Biol Med. 2021 Jan:128:104102. doi: 10.1016/j.compbiomed.2020.104102. Epub 2020 Nov 3.

Authors

Jagadish Natesh¹, Priya Mondal¹, Dhanamjai Penta¹, Abdul Ajees Abdul Salam², Syed Musthapa Meeran³

Affiliations

¹ Department of Biochemistry, CSIR-Central Food Technological Research Institute, Mysore, 570 020, India; Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201 002, India.
² Department of Atomic and Molecular Physics, Centre for Applied Nanosciences, Manipal Academy of Higher Education, Manipal, 576 104, India.
³ Department of Biochemistry, CSIR-Central Food Technological Research Institute, Mysore, 570 020, India; Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201 002, India. Electronic address: s.musthapa@cftri.res.in.

Abstract

Background: Coronavirus disease-2019 (COVID-19) is an infectious pandemic caused by SARS-CoV-2. SARS-CoV-2 main protease (M^pro) 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, M^pro, 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.

Keywords: COVID-19; Drug-likeness; Molecular docking; Nutraceuticals; SARS-CoV-2; Spices.

MeSH terms

Antiviral Agents / chemistry*
Databases, Protein
Humans
Molecular Docking Simulation*
Molecular Dynamics Simulation*
SARS-CoV-2 / chemistry*
Spices*
Viral Proteins* / antagonists & inhibitors
Viral Proteins* / chemistry

Substances

Antiviral Agents
Viral Proteins