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

Hechhu, Ramana; Krishnan, Karthickeyan; Singamaneni, Venkata Ramana; Narasimha Raju, Pericharla Venkata; Erukulla, Phanindra; Kandimalla, Krishna Vamsi; Babu, Ramenani Hari; Vidiyala, Nithin

doi:10.48309/chemm.2026.564116.2061

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

Document Type : Original Article

Authors

Ramana Hechhu ¹

Karthickeyan Krishnan ²

Venkata Ramana Singamaneni ³

Pericharla Venkata Narasimha Raju ⁴

Phanindra Erukulla ⁵

Krishna Vamsi Kandimalla ⁶

Ramenani Hari Babu ⁷

Nithin Vidiyala ⁸

¹ Department of Pharmaceutical Chemistry, Malla Reddy Institute of Pharmaceutical Sciences, Malla Reddy Vishwavidyapeeth (Deemed to be University), Secunderabad, 500100, Telangana, India

² Department of Pharmacy Practice, School of Pharmaceutical Sciences, Vels Institute of Science, Technology and Advanced Studies (VISTAS), Pallavaram, Chennai 600 117, India

³ Department of Analytical Research and Development, Cambrex, Charles City, Iowa- 50616, United States

⁴ Department of Regulatory Affairs, Hikma Pharmaceuticals USA Inc., 2 Esterbrook Lane, Cherry Hill, NJ 08003, United State

⁵ Department of Regulatory Affairs, Ricon Pharma LLC, 100 Ford Rd, Suite 9, Denville, NJ 07834, United State

⁶ Department of Regulatory Affairs, InvaGen Pharmaceuticals, A Cipla subsidiary, 550 South Research Place, Central Islip, NY 11722, United States

⁷ Department of Pharmacy Practice, Teerthanker Mahaveer College of Pharmacy, Teerthanker Mahaveer University, Moradabad 244001, Uttar Pradesh, India

⁸ Cerevel Therapeutics 222 Jacobs St. Suite 200, Boston, Massachusetts 02141, United State

https://doi.org/10.48309/chemm.2026.564116.2061

Abstract

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.

Graphical Abstract

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

Keywords

Qurs-e-Ziabetus Khas

Unani formulation

GC&ndash

MS analysis

Computational analysis

Anticancer activity

Subjects

Physical and Theoretical chemistry

OPEN ACCESS

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[1] Ansari, A.P., Nasir, A. Therapeutic effect of ‘Qurs-i-Ziabetus Khas’ in diabetes mellitus–a case report. Journal of Ayurvedic and Herbal Medicine, 2020, 6(1), 4-8.

[2] Eqbal, K., Alam, M.A., Quamri, M.A., Sofi, G., Ahmad Bhat, M.D. Efficacy of Qurs-e-Gulnar in Ziabetus (type 2 Diabetes Mellitus): A single blind randomized controlled trial. Journal of Complementary and Integrative Medicine, 2021, 18(1), 147-153.

[3] Hamiduddin, M., Ali, W., Jahangeer, G., Al, A. Unani formulations for management of diabetes: An overview. International Journal of Green Pharmacy, 2018, 12(4), S769-783.

[4] Onguru, O., Scheithauer, B.W., Kovacs, K., Vidal, S., Jin, L., Zhang, S., Lloyd, R.V. Analysis of epidermal growth factor receptor and activated epidermal growth factor receptor expression in pituitary adenomas and carcinomas. Modern pathology, 2004, 17(7), 772-780.

[5] Bethune, G., Bethune, D., Ridgway, N., Xu, Z. Epidermal growth factor receptor (EGFR) in lung cancer: An overview and update. Journal of Thoracic Disease, 2010, 2(1), 48.

[6] Wee, P., Wang, Z. Epidermal growth factor receptor cell proliferation signaling pathways. Cancers, 2017, 9(5), 52.

[7] Lisec, J., Schauer, N., Kopka, J., Willmitzer, L., Fernie, A.R. Gas chromatography mass spectrometry–based metabolite profiling in plants. Nature Protocols, 2006, 1(1), 387-396.

[8] Gould, O., Nguyen, N., Honeychurch, K.C. New applications of gas chromatography and gas chromatography-mass spectrometry for novel sample matrices in the forensic sciences: a literature review. Chemosensors, 2023, 11(10), 527.

[9] Valdez, C.A. Gas chromatography-mass spectrometry analysis of synthetic opioids belonging to the fentanyl class: A review. Critical Reviews in Analytical Chemistry, 2022, 52(8), 1938-1968.

[10] Khan, S.L., Bakshi, V. LC-HRMS and in silico Analysis Of Ailanthus Excelsa Metabolites Targeting EGFR triple mutation (L858R/T790M/C797S), Advanced Journal of Chemistry, Section A. 2026, 9(2), 292-311.

[11] Gandla, K., Islam, F., Zehravi, M., Karunakaran, A., Sharma, I., Haque, M.A., Nainu, F. Natural polymers as potential P-glycoprotein inhibitors: Pre-ADMET profile and computational analysis as a proof of concept to fight multidrug resistance in cancer. Heliyon, 2023, 9(9), 19454.

[12] Suryawanshi, R.M., Shimpi, R.B., Muralidharan, V., Nemade, L.S., Gurugubelli, S., Baig, S., Sweilam, S.H. Adme, toxicity, molecular docking, molecular dynamics, glucokinase activation, dpp‐iv, α‐amylase, and α‐glucosidase inhibition assays of mangiferin and friedelin for antidiabetic potential. Chemistry & Biodiversity, 2025, 22(5), e202402738.

[13] Sarraf, M., Sani, A.M., Atash, M.M.S. Physicochemical, organoleptic characteristics and image analysis of the doughnut enriched with oleaster flour. Journal of Food Processing and Preservation, 2017, 41(4), e13021.

[14] Pirzada, A.S., Khan, H., Alam, W., Darwish, H.W., Elhenawy, A.A., Kuznetsov, A., Daglia, M. Physicochemical properties, pharmacokinetic studies, DFT approach, and antioxidant activity of nitro and chloro indolinone derivatives. Frontiers in Chemistry, 2024, 12, 1360719.

[15] Siraj, M.B. Quality control and phytochemical validation of Saussurea lappa (Costus/Qust). International Journal of Green Pharmacy (IJGP), 2020, 14(1), 38–43.

[16] Sharma, M., Abid, R., Sajgotra, M. Phytochemical screening and thin layer chromatography of Ficus carica leaves extract. Pharmaceutical and Biosciences Journal, 2017, 18-23.

[17] Parvatikar, P.P., Madagi, S. Preliminary phytochemical analysis and biological screening of Indigofera hochestetteri. The Pharma Innovation Journal, 2018, 7(3):503–5.

[18] Ahmad, N., Shakil, A., Shinwari, Z.K., Ahmad, I., Wahab, A. Phytochemical study and antimicrobial activities of extracts and its derived fractions obtained from Berberis vulgaris L. and Stellaria media L. leaves. Pakistan Journal of Botany, 2022, 54(4), 1517-1521.

[19] Sevindik, M., Rasul, A., Hussain, G., Anwar, H., Zahoor, M.K., Sarfraz, I., Selamoglu, Z. Determination of anti-oxidative, anti-microbial activity and heavy metal contents of Leucoagaricus leucothites. Pakistan Journal of Pharmaceutical Sciences, 2018, 31(5 Supplement), 2163-2168.

[20] Sharma, P., Rathore, P., Choudhary, Y., Tatwade, Y., Joshi, A. Anti-microbial activity of seed oils & protein estimation of seed-content in Clitoria ternetea, Lagenaria siciraria & Ziziphus mauritiana. Brazilian Journal of Science, 2023, 2(8), 41-46.

[21] Nurani, L.H., Kumalasari, E., Zainab, Z., Mursyidi, A., Widyarini, S., Rohman, A. The determination of metal content, microbial contamination and dissolution assessment of the ethanol extract of pasak bumi root. Jurnal Pharmaciana, 2017, 7, 295-304.

[22] Xu, F., Wei, W., Shan, X., Wang, R., Liu, L. Identification and characterization of novel synthetic cannabinoid ethyl-2-(1-(5-fluoropentyl)-1H-indole-3-carboxamido)-3, 3-dimethylbutanoate (5F-EDMB-PICA). Forensic Toxicology, 2022, 40(1), 163-172.

[23] Rani, R., Sharma, D., Chaturvedi, M., Yadav, J.P. Phytochemical analysis, antibacterial and antioxidant activity of Calotropis procera and Calotropis gigantea. The Natural Products Journal, 2019, 9(1), 47-60.

[24] Ahmed, S., Tabassum, P., Falak, S., Ahmad, A., Shaikh, M. Molecular docking and network pharmacology: Investigating vitis vinifera phytoconstituents as multi-target therapeutic agents against breast cancer. Journal of Pharmaceutical Sciences and Computational Chemistry, 2025, 1(2), 116-134.

[25] Siddiqui, F., Makhloufi, R., Salah, M.E.-S., Mohamed, E., Hojjati, M. Computational exploration of quinine and mefloquine as potential anti-malarial agents. Journal of Pharmaceutical Sciences and Computational Chemistry, 2025, 1(2), 106-115.

[26] Tamboli, A., Tayade, S. In-depth investigation of berberine and tropane through computational screening as possible DPP-IV inhibitors for the treatment of T2DM. Journal of Pharmaceutical Sciences and Computational Chemistry, 2025, 1(1), 1-11.

[27] Khan, A., Unnisa, A., Sohel, M., Date, M., Panpaliya, N., Saboo, S.G., Khan, S. Investigation of phytoconstituents of enicostemma littorale as potential glucokinase activators through molecular docking for the treatment of type 2 diabetes mellitus. In Silico Pharmacology, 2021, 10(1), 1.