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.
