Virtual screening

PubChem

Disease

Protease

Coronavirus disease 2019 (COVID-19)

Biology

Gene

Coronavirus

Medicine

Biochemistry

Pharmacology

Druggability

DrugBank

Nursing

Computational biology

Drug discovery

Enzyme

In silico

Population

Infectious disease (medical specialty)

Drug

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)

Docking (animal)

Environmental health

Virology

Chemistry

Pathology

AutoDock

Journal of Biomolecular Structure and Dynamics

The 2019-novel coronavirus (nCoV) has caused a global health crisis by causing coronavirus disease-19 (COVID-19) pandemic in the human population. The unavailability of specific vaccines and anti-viral drug for nCoV, science demands sincere efforts in the field of drug design and discovery for COVID-19. The novel coronavirus main protease (SARS-CoV-2 Mpro) play a crucial role during the disease propagation, and hence SARS-CoV-2 Mpro represents as a drug target for the drug discovery. Herein, we have applied bioinformatics approach for screening of chemical compounds from Indian spices as potent inhibitors of SARS-CoV-2 main protease (PDBID: 6Y84). The structure files of Indian spices chemical compounds were taken from PubChem database or Zinc database and screened by molecular docking, by using AutoDock-4.2, MGLTools-1.5.6, Raccoon virtual screening tools. Top 04 hits based on their highest binding affinity were analyzed. Carnosol exhibited highest binding affinity -8.2 Kcal/mol and strong and stable interact...

Identification of new anti-nCoV drug chemical compounds from Indian spices exploiting SARS-CoV-2 main protease as target