Comprehensive pharmacognostic evaluation, bioactive compound isolation, structural elucidation, and in silico analysis of Cissus quadrangularis L.

Cissus quadrangularis L., commonly known in traditional therapies for its bone repair and anti-inflammatory properties, holds important therapeutic potential due to its rich phytochemicals. The current study aimed to evaluate its pharmacognostic properties, isolate and characterize bioactive constituents, and assess their therapeutic relevance using in-silico techniques. The selected plant was authenticated and subjected to macroscopic and microscopic analysis, physicochemical standardization, and phytochemical screening according to the Ayurvedic Pharmacopeia of India. Column chromatography of hexane extracts led to the isolation of the important bioactive compound, β-sitosterol, which was structurally confirmed using FTIR, 1H NMR, 13C NMR, and mass spectrometry. In-silico molecular docking and ADMET analyses were performed to assess the compound’s binding affinity, pharmacokinetics, and drug-likeness. β-sitosterol showed potential binding energies with multiple therapeutic targets, including hDHFR (− 10.95 kcal/mol), eNOS (− 10.11 kcal/mol), and TNF-α (− 7.64 kcal/mol), along with favorable ADMET properties. Results indicate that β-sitosterol has promising bioactivity and drug-like characteristics. The findings of this study could contribute to the development of novel therapeutics derived from natural products.