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

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

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 an...

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Main Authors: 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
Format: Article
Language:English
Published: Taylor & Francis Group 2025-12-01
Series:Future Science OA
Subjects:
n-Hexane extract
Ficus vasta
antioxidant
urease inhibition
tyrosinase inhibition
hemolytic activity
Online Access:https://www.tandfonline.com/doi/10.1080/20565623.2025.2527021
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Summary: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.
ISSN:2056-5623

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