POTENTIAL INHIBITOR OF THYMOQUINONE (CID: 10281) NIGELLA SATIVA (BLACK SEED) ACTIVE COMPOUND AGAINST COVID 19 IN SILICO STUDY

SARS-COV-2 was identified in Wuhan city of China in December 2019, a new strain of the coronavirus family. There are no specific drugs available in the market and trials regarding the treatment of the COVID-19. Therefore, in silico screening for natural compounds was required to evaluate their antiviral effect. Molecular docking is the most common type of in-silico study which enables the visualization of binding conformation of ligand to target and produce quantitative in the form of binding energy. Remdesivir is the drug that showed promising results in some COVID-19 patients used as the control in the study. Thymoquinone (CID: 10281) Nigella sativa (Black seed) active compound was used to test its binding affinity towards the main protease and the spike protein using molecular docking. The results from molecular docking indicate that Thymoquinone (CID: 10281) Nigella sativa (Black seed) active compound was able to fit into the binding pocket of the main protease and the spike protein of COVID-19 with highest binding affinity. The analysis obtained from molecular surface supports the postulation above. In conclusion, Thymoquinone (CID: 10281) Nigella sativa (Black seed) active compound showed to be ideal inhibitors compounds for SARS-COV-2. The ligands identified showed a promising result as an effective antiviral for covid-19 and it required further investigation in vitro and in vivo.

1. PROFESSOR DR FOUAD HUSSAIN M H AL BAYATY
2. MARYAM HAKI AL-DOORI
3. DATO' PROFESOR DR MOHAMED IBRAHIM ABU HASSAN