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: 7SI1), and in silico ADMET
analysis. Quality control studies confirmed acceptable pH (6.3–6.8), 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), 3,6
diisopropylpiperazine-2,5-dione, phenylalanyl-leucine), long-chain amide
(erucamide), and ursolic acid derivatives as key constituents. Docking studies
showed that urs-12-en-23-oic acid, 3-(acetyloxy)-, methyl ester (–7.2 kcal/mol)
and phenylalanyl-leucine (–5.8 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), 3,6
diisopropylpiperazine-2,5-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.