GC-MS analysis, comprehensive biological profiling, molecular docking and ADMET studies of Ficus vasta Forssk. n-hexane extract

Hanan Y Aati; Abdul Rauf; Jawahir Al-Qatani; Bilal Ahmad Ghalloo; Areej Al-Tweel; Mona Khwery; Huma Rao; Muhammad Sajid-Ur-Rehman; Kashif-Ur-Rehman Khan

doi:10.1080/20565623.2025.2527021

GC-MS analysis, comprehensive biological profiling, molecular docking and ADMET studies of Ficus vasta Forssk. n-hexane extract

Future Sci OA. 2025 Dec;11(1):2527021. doi: 10.1080/20565623.2025.2527021. Epub 2025 Jul 6.

Authors

Hanan Y Aati¹, Abdul Rauf^{2

3}, Jawahir Al-Qatani¹, Bilal Ahmad Ghalloo⁴, Areej Al-Tweel¹, Mona Khwery¹, Huma Rao⁵, Muhammad Sajid-Ur-Rehman⁶, Kashif-Ur-Rehman Khan⁵

Affiliations

¹ Pharmacognosy Department, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.
² Drug Delivery System Excellence Center, Faculty of Pharmaceutical Sciences, Prince of Songkla University, Hat Yai, Songkhla, Tailand.
³ Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Prince of Songkla University, Hat Yai, Thailand.
⁴ Department of Medicinal Chemistry, College of Pharmacy, University of Minnesota, Minneapolis, MN, USA.
⁵ Department of Pharmaceutical Chemistry, Faculty of Pharmacy, The Islamia University of Bahawalpur, Bahawalpur, Pakistan.
⁶ Department of Pharmacognosy, Faculty of Pharmacy, The Islamia University of Bahawalpur, Bahawalpur, Pakistan.

Abstract

Aims: Ficus vasta Forssk. is a valuable but relatively less explored medicinal and edible plant. This study focused on analyzing the biochemical properties, molecular docking, and ADMET profiling of its n-hexane extract (NHFV).

Materials and methods: Phytochemical screening was performed using GC-MS and total bioactive content assays (TPC, TFC, and TTC). Antioxidant potential (NOS and TAC), antiurease, antityrosinase, and hemolytic activities were also assayed. Molecular docking was performed for GC-MS identified ligands against urease and tyrosinase. ADMET investigation was performed to assess drug-likeness and safety profiles.

Results: NHFV showed significant concentration of TPC (48.01 ± 0.73 mg GA.Eq.g^-1), TFC (65.33 ± 0.67 mg QU.Eq.g^-1), and TTC (3.45 ± 0.31 mg TA.Eq.g^-1). GC-MS analysis identified 43 phytochemicals. Antioxidant assays revealed 91.34 ± 0.86 mg AA.Eq.g^-1 NOS and 72.90 ± 0.10 mg AA.Eq.g^-1 TAC activity. The extract showed 4.64 ± 0.08% hemolysis, 60.20 ± 1.39% urease, and 75.61 ± 0.64% tyrosinase inhibition. Docking results revealed Cycloartenol (-8.2 kcal/mol) and Lupeol acetate (-8.3 kcal/mol) as potent inhibitors, surpassing standard agents.

Conclusion: NHFV possesses prominent antioxidant, antiulcer, and skin-whitening potential. Molecular docking and ADMET data support its therapeutic relevance and potential for future drug design.

Keywords: Ficus vasta; antioxidant; hemolytic activity; n-Hexane extract; tyrosinase inhibition; urease inhibition.

Plain language summary

Ficus vasta Forssk. n-hexane extract (NHFV) was biochemically and computationally assayed.GC-MS screening identified 43 phytochemical compounds, showing a chemically diverse profile.Significant urease (60.20%) and tyrosinase (75.61%) inhibition demonstrating the antiulcer and skin-whitening activity of NHFV.Low hemolytic activity (4.64%) shows that it is safer for biological applications.Molecular docking showed Cycloartenol and Lupeol acetate as top binding affinity to urease and tyrosinase, respectively, outperforming standard inhibitors.ADMET analysis supported drug- likeness, pharmacokinetics, and low toxicity of the identified compounds.