In silico analysis of volatile and non-volatile compounds of Cissus quadrangularis on EGFR receptor

Medicinal plants have historically been regarded as invaluable reservoirs for prospective therapeutic compounds. Hence, the systematic evaluation of these phytoconstituents is crucial in determining the biological and pharmacological attributes of drug discovery. Cissus quadrangularis is considered as a versatile cure in Asian and African traditional medicinal systems. Hence, this research aims to identify the active phytomolecules from various parts of Cissus quadrangularis by GC-MS and LC-MS analysis in which methanolic extracts of C. quadrangularis leaf, stem and fruit were mainly used. Thereafter, the therapeutic leads were discovered using in silico molecular docking analysis. The observations laid down a platform for the identification of novel compounds present in the extract of various parts of the plant. Molecular docking was performed on Epidermal Growth Factor Receptor (EGFR) protein using metabolites identified from mass spectroscopic analysis. From this, two compounds vitexin and secologanin were found to be the best-fit molecules on EGFR protein and exhibited good binding affinity.