GC-MS-Based Phytochemical Analysis, In-depth ADMET Screening and Molecular Docking Targeting EGFR for Anticancer Potential

Qurs-e-Ziabetus Khas is a classical unani herbal-mineral formulation traditionally prescribed for diabetes; however, its phytochemical composition and anticancer potential remain underexplored. This study aimed to standardize QZKH and elucidate its bioactive profile with a focus on epidermal growth factor receptor (EGFR) kinase–targeted activity. QZKH tablets were evaluated for organoleptic, physicochemical, and microbial parameters, followed by preliminary phytochemical screening, gas chromatography-mass spectrometry (GC–MS) based profiling, molecular docking against EGFR (PDB ID: ۷SI۱), and in silico ADMET analysis. Quality control studies confirmed acceptable pH (۶.۳–۶.۸), moisture, ash, and extractive values and the absence of foreign matter, heavy metals, pesticides, and pathogenic microbes, indicating a safe and standardized formulation. Phytochemical tests revealed carbohydrates, amino acids, fats and oils, cardiac and anthraquinone glycosides, saponins, alkaloids, phenolics, tannins, and flavonoids, supporting a strong antioxidant and metabolic regulatory potential. GC–MS analysis identified aromatic acids (benzeneacetic, hydrocinnamic), fatty acids (dodecanoic, tetradecanoic, oleic), cyclic dipeptides (cyclo (Pro–Ala), ۳,۶-diisopropylpiperazine-۲,۵-dione, phenylalanyl-leucine), long-chain amide (erucamide), and ursolic acid derivatives as key constituents. Docking studies showed that urs-۱۲-en-۲۳-oic acid, ۳-(acetyloxy)-, methyl ester (–۷.۲ kcal/mol) and phenylalanyl-leucine (–۵.۸ kcal/mol) exhibited higher binding affinity to EGFR than the native ligand, stabilized by multiple hydrogen bonds and hydrophobic interactions. ADMET predictions highlighted cyclo (Pro–Ala), ۳,۶-diisopropylpiperazine-۲,۵-dione, hydrocinnamic acid, and benzeneacetic acid as drug-like, safe candidates with favorable pharmacokinetic and toxicity profiles. Collectively, these findings substantiate QZKH as a chemically rich, standardized formulation with promising EGFR-targeted anticancer potential, warranting further validation.

کلیدواژه ها:

Qurs-e-Ziabetus Khas ، Unani formulation ، GC&ndash ، MS analysis ، computational analysis ، anticancer activity