In vivo and in silico investigation of selected herbal compounds as anti-tubercular agents

Purpose: To investigate whether some herbal compounds, namely, arctiin, NSC333050, cnicin, and arctigenin, can be used as anti-tubercular agents using in vivo and in silico techniques. Methods: A set of structurally diverse herbal compounds were screened for anti-tubercular activity against the Mycobacterium tuberculosis (Mtb) H37v strain by determining their microbial inhibitory concentration (MIC) and cytotoxicity. The compounds were also screened using in silico techniques, such as molecular docking and absorption, distribution, metabolism, and excretion (ADME) prediction. Results: The in vivo methods, such as determination of MIC and cytotoxicity assay, revealed that some of the herbal compounds showed superior anti-tubercular activity. In silico approaches involving molecular docking simulations for the mycobacterial enzymes Mtb DNA gyrase, Mtb betalactamase, Mtb diaminopelargonic acid synthase, and Mtb cytidine 5'-triphosphate synthase (CTP) confirmed that the inhibitory activities of the herbal compounds occurred at the active sites of these enzyme. In silico ADME prediction also confirmed the pharmacokinetic safety of these herbal compounds. Conclusion: Arctiin, NSC333050, cnicin, and arctigenin, are suitable candidates for clinical evaluation for the treatment of respiratory infections caused by Mtb.