Phytochemical Profiling and Computational Assessment of Cissus verticillata Bioactives Using GC–MS Against Mycobacterium tuberculosis
نویسندگان
1 College of Pharmaceutical Sciences, Marine Drive Road, Puri Odisha 752004, India
2 Arulmigu Kalasalingam College of Pharmacy, Krishnankoil, Virudhunagar 626002, Tamil Nadu, India
3 Royal College of Pharmacy and Health Sciences, Berhampur, Odisha 760002, India
4 Department of Pharmacology, Saveetha College of Pharmaceutical Sciences, Saveetha Institute of Medical and Technical Sciences (SIMATS), Deemed University, Chennai, Tamil Nadu, India
5 Department of Pharmaceutical Chemistry, School of Pharmacy, Anurag University, Venkatapur, Ghatkesar, Medchal-Malkajgiri, Hyderabad-500 088, Telangana, India
6 Department, Pharmacology, Himachal Institute of Pharmaceutical Education and Research, Bela, Nadaun, Himachal Pradesh, India
7 Department of Pharmacology, School of Allied and Healthcare Sciences, Malla Reddy University, Maisammaguda, Hyderabad, Telangana - 500 100, India
8 Department of Pharmaceutics, School of Pharmacy, Anurag University, Venkatapur, Ghatkesar, Medchal-Malkajgiri, Hyderabad - 500 088, Telangana, India
9 Department of Pharmacy Practice, Saveetha College of Pharmaceutical Sciences, Saveetha Institute of Medical and Technical Sciences (SIMATS), Deemed University, Chennai, Tamil Nadu, India
doi
10.48309/ajca.2026.561857.1978چکیده
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 10.95%, 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 55 phytochemical constituents, with major compounds, including L-prolyl-L-valine (13.28%), 3,6-diisopropylpiperazin-2,5-dione (4.72%), hydrocinnamic acid (3.84%), and tyrosol (2.39%), supported by minor sterols, esters, and phenolics, which contribute to chemical diversity. Molecular docking against Mycobacterium tuberculosis MurG glycosyltransferase (PDB ID: 2WGE) revealed strong binding affinities for squalene (–8.3 kcal/mol), loliolide (–7.2 kcal/mol), quinic acid (–7.1 kcal/mol), and methyl-N-hydroxybenzenecarboximidate (–7.0 kcal/mol), surpassing or matching the native ligand. Key hydrophobic and hydrogen-bond interactions were observed with PHE404, HIS311, PRO280, and GLY403. The ADMET analysis highlighted loliolide, maltol, 5-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.
