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

<i>Ficus vasta</i> 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). 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. 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. NHFV possesses prominent antioxidant, antiulcer, and skin-whitening potential. Molecular docking and ADMET data support its therapeutic relevance and potential for future drug design. <i>Ficus vasta</i> 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. <i>Ficus vasta</i> 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. <i>Ficus vasta</i> Forssk. is a traditional medicinal and edible plant that has been less studied. In this study, we examined the possible health aids of its extract obtained using <i>n</i>-hexane.We first detected the plant’s natural chemicals using a methodology called GC-MS, which showed 43 different compounds. We then tested the sample extract and found that it had strong antioxidant action, which means that it helps to protect the body’s cells from damage. The sample extract also revealed good results in obstructing two important enzymes—urease and tyrosinase, which are associated to stomach ulcers and skin related disorders, respectively.Moreover, computer-based molecular docking confirmed that some of the plant’s compounds, such as Cycloartenol and Lupeol acetate, were more active than standard medicines for binding to these enzymes. Safety testing showed low harmful properties on red blood cells. We also utilized a predictive model (ADMET analysis) to determine how these compounds might behave in the body and whether they are safe for use in medicine or not.In conclusion, this study suggested that <i>Ficus vasta</i> has probable as a natural source for making treatments against oxidative stress, stomach ulcers, and skin related issues. <i>Ficus vasta</i> Forssk. is a traditional medicinal and edible plant that has been less studied. In this study, we examined the possible health aids of its extract obtained using <i>n</i>-hexane. We first detected the plant’s natural chemicals using a methodology called GC-MS, which showed 43 different compounds. We then tested the sample extract and found that it had strong antioxidant action, which means that it helps to protect the body’s cells from damage. The sample extract also revealed good results in obstructing two important enzymes—urease and tyrosinase, which are associated to stomach ulcers and skin related disorders, respectively. Moreover, computer-based molecular docking confirmed that some of the plant’s compounds, such as Cycloartenol and Lupeol acetate, were more active than standard medicines for binding to these enzymes. Safety testing showed low harmful properties on red blood cells. We also utilized a predictive model (ADMET analysis) to determine how these compounds might behave in the body and whether they are safe for use in medicine or not. In conclusion, this study suggested that <i>Ficus vasta</i> has probable as a natural source for making treatments against oxidative stress, stomach ulcers, and skin related issues.