Exploring potential phytocompounds from black cumin as drug molecules against SARS-CoV-2 infections through bioinformatics analysis
Md. Ahad Ali, Humaira Sheikh, Md. Selim Reza, Tripti Rani Paul, Tasfia Noor, Neeraj Kumar, Mashooq Ahmad Bhat, Md. Nurul Haque Mollah
TL;DR
This study identifies natural compounds in black cumin that may help treat SARS-CoV-2 infections by binding to key viral and host proteins.
Contribution
The study proposes new phytocompounds from black cumin as potential drug candidates against SARS-CoV-2 using bioinformatics analysis.
Findings
Five top phytocompounds from black cumin showed high binding affinity to SARS-CoV-2 and host proteins.
Three compound-receptor complexes demonstrated stable binding through dynamic simulations and MM-GBSA studies.
ADMET and DFT analyses confirmed the drug-likeness of the identified phytocompounds.
Abstract
SARS-CoV-2 was identified at the end of 2019 as the key cause of COVID-19, a global pandemic. As remedies, different vaccines as well as synthetic drugs have been recommended. However, the availability of natural drugs against SARS-CoV-2 infection is limited, although natural drugs are considered as less toxic than synthetic drugs, and vaccine efficacy is gradually weakened due to unstable RNA sequence patterns of SARS-CoV-2. Black-cumin is a well-known medicinal plant, but it was not rigorously investigated against SARS-CoV-2 infections. This study attempted to investigate this issue, rigorously. In order to explore effective bioactive phytocompounds from black-cumin (BC) through bioinformatics analysis, we selected top-ranked 11 drug target proteins/receptors of which five receptors were SARS-CoV-2 proteins/proteases (S, N, RdRp, 3CLpro, PLpro) and the other six receptors were host…
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Taxonomy
TopicsNigella sativa pharmacological applications · Phytochemicals and Medicinal Plants · Andrographolide Research and Applications