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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| Format: | Article |
| Language: | English |
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Taylor & Francis Group
2025-12-01
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| Series: | Future Science OA |
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| Online Access: | https://www.tandfonline.com/doi/10.1080/20565623.2025.2527021 |
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| author | 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 |
| author_facet | 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 |
| author_sort | Hanan Y. Aati |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-60c990d9399b476c817c64d7ba7b35af |
| institution | Kabale University |
| issn | 2056-5623 |
| language | English |
| publishDate | 2025-12-01 |
| publisher | Taylor & Francis Group |
| record_format | Article |
| series | Future Science OA |
| spelling | doaj-art-60c990d9399b476c817c64d7ba7b35af2025-08-20T03:31:48ZengTaylor & Francis GroupFuture Science OA2056-56232025-12-0111110.1080/20565623.2025.2527021GC-MS analysis, comprehensive biological profiling, molecular docking and ADMET studies of Ficus vasta Forssk. n-hexane extractHanan Y. Aati0Abdul Rauf1Jawahir Al-Qatani2Bilal Ahmad Ghalloo3Areej Al-Tweel4Mona Khwery5Huma Rao6Muhammad Sajid-ur-Rehman7Kashif-ur-Rehman Khan8Pharmacognosy Department, College of Pharmacy, King Saud University, Riyadh, Saudi ArabiaDrug Delivery System Excellence Center, Faculty of Pharmaceutical Sciences, Prince of Songkla University, Hat Yai, Songkhla, TailandPharmacognosy Department, College of Pharmacy, King Saud University, Riyadh, Saudi ArabiaDepartment of Medicinal Chemistry, College of Pharmacy, University of Minnesota, Minneapolis, MN, USAPharmacognosy Department, College of Pharmacy, King Saud University, Riyadh, Saudi ArabiaPharmacognosy Department, College of Pharmacy, King Saud University, Riyadh, Saudi ArabiaDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, The Islamia University of Bahawalpur, Bahawalpur, PakistanDepartment of Pharmacognosy, Faculty of Pharmacy, The Islamia University of Bahawalpur, Bahawalpur, PakistanDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, The Islamia University of Bahawalpur, Bahawalpur, PakistanAims 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.https://www.tandfonline.com/doi/10.1080/20565623.2025.2527021n-Hexane extractFicus vastaantioxidanturease inhibitiontyrosinase inhibitionhemolytic activity |
| spellingShingle | 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 GC-MS analysis, comprehensive biological profiling, molecular docking and ADMET studies of Ficus vasta Forssk. n-hexane extract Future Science OA n-Hexane extract Ficus vasta antioxidant urease inhibition tyrosinase inhibition hemolytic activity |
| title | GC-MS analysis, comprehensive biological profiling, molecular docking and ADMET studies of Ficus vasta Forssk. n-hexane extract |
| title_full | GC-MS analysis, comprehensive biological profiling, molecular docking and ADMET studies of Ficus vasta Forssk. n-hexane extract |
| title_fullStr | GC-MS analysis, comprehensive biological profiling, molecular docking and ADMET studies of Ficus vasta Forssk. n-hexane extract |
| title_full_unstemmed | GC-MS analysis, comprehensive biological profiling, molecular docking and ADMET studies of Ficus vasta Forssk. n-hexane extract |
| title_short | GC-MS analysis, comprehensive biological profiling, molecular docking and ADMET studies of Ficus vasta Forssk. n-hexane extract |
| title_sort | gc ms analysis comprehensive biological profiling molecular docking and admet studies of ficus vasta forssk n hexane extract |
| topic | n-Hexane extract Ficus vasta antioxidant urease inhibition tyrosinase inhibition hemolytic activity |
| url | https://www.tandfonline.com/doi/10.1080/20565623.2025.2527021 |
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