In silico and in vitro study of the anti-tuberculous activity of Nigella sativa L. bioactive compounds

Abstract

Abstract Tuberculosis (TB) is a deadly disease which killed 1.6 million people in the year 2021 as per the reports of WHO. The treatment of the disease becomes more difficult once drug resistant TB strains (MDR and XDR TB) develops and its co-infection with HIV AIDS. There is a serious need to investigate and develop novel, cost-effective and potent anti-TB drugs. There is a requirement for the evaluation of the herbal drugs by standard scientific methods so as to validate them for the treatment of diseases. In the quest for the effective treatment, the methanolic extract of N. sativa L. sprouts was studied for its efficacy against M. tuberculosis (H37Ra) by Middlebrook broth assay. It was highly active and inhibited the growth at a low concentration of 100µ g/ml upto day 14th in comparison to the control along with the positive fluorescence test of the strain. Furthermore, both compounds showed high drug likeliness and ADME characteristics with no toxicity for oral administration in in silico studies. Molecular docking and dynamics studies also showed that thymoquinone and thymol have a significant binding potential with stable binding interaction to inhibit the Mycobacterium protein function, affirming it as a potent ant-TB drug.