Phytochemical Profiling and Computational Assessment of Cissus verticillata Bioactives Using GC–MS Against Mycobacterium tuberculosis

This study investigated the phytochemical composition and antitubercular potential of Cissus verticillata using an integrated gas chromatography mass spectroscopy (GC–MS), molecular docking, and ADMET approach. The authenticated hydroalcoholic extract showed a dark brown to greenish-brown appearance, a yield of ۱۰.۹۵%, near-neutral pH, and the absence of foreign matter, heavy metals, pesticide residues, and pathogenic microorganisms, confirming its suitability for pharmacological use. Preliminary phytochemical screening indicated a rich metabolite profile with strong presence of alkaloids, flavonoids, and phenolic compounds, along with moderate levels of saponins and tannins. GC–MS analysis identified ۵۵ phytochemical constituents, with major compounds, including L-prolyl-L-valine (۱۳.۲۸%), ۳,۶-diisopropylpiperazin-۲,۵-dione (۴.۷۲%), hydrocinnamic acid (۳.۸۴%), and tyrosol (۲.۳۹%), supported by minor sterols, esters, and phenolics, which contribute to chemical diversity. Molecular docking against Mycobacterium tuberculosis MurG glycosyltransferase (PDB ID: ۲WGE) revealed strong binding affinities for squalene (–۸.۳ kcal/mol), loliolide (–۷.۲ kcal/mol), quinic acid (–۷.۱ kcal/mol), and methyl-N-hydroxybenzenecarboximidate (–۷.۰ kcal/mol), surpassing or matching the native ligand. Key hydrophobic and hydrogen-bond interactions were observed with PHE۴۰۴, HIS۳۱۱, PRO۲۸۰, and GLY۴۰۳. The ADMET analysis highlighted loliolide, maltol, ۵-hydroxymethylfurfural, and quinic acid as drug-like candidates with favorable solubility, absorption, low toxicity, and minimal environmental bioaccumulation. Collectively, these findings position Cissus verticillata is a promising source of antitubercular lead compounds, warranting further experimental validation.

Keywords:

Cissus verticillata , Phytochemical profiling , Anti-tubercular activity , Molecular docking , MurG glycosyltransferase , ADMET prediction