Integrating Phytochemistry and Computational Pharmacokinetics: Unveiling the Therapeutic Potential of Ocimum basilicum

Plants are one of the most significant sources of medications. Basil (Ocimum basilicum Linn.) is one such valuable plant to have analgesic, anti-inflammatory, antimicrobial, antioxidant, anti-ulcerogenic, cardiac stimulant, chemomodulatory, CNS depressant, hepatoprotective, hypoglycemia, hypolipidemic, immunomodulator, and larvicidal properties. In the current research, the phytochemical composition, and toxicity profile of Ocimum basilicum were investigated using experimental and computational strategies. The whole plant was extracted with ethanol, and was subjected to phytochemical screening, and GC–MS analysis revealed ten prominent chemical constituents (Ob1–Ob10). ADMET and medicinal chemistry evaluations revealed that compounds possessed the highest drug-likeness and favorable absorption and stability parameters, high metabolic stability and compliance with Lipinski’s rule. Toxicity and Tox21 pathway analyses indicated moderate hepatotoxicity and nephrotoxicity but strong activation of the p53 and MMP pathways, suggesting potential anticancer and apoptotic activity. In general, Ocimum basilicum showed high phytochemical diversity, good pharmacological promise, and controllable toxicity, validating its medicinal significance when appropriately detoxified and controlled in dosage.

Ocimum basilicum, GC–MS analysis, ADMET Analysis, Antioxidant

1. Elshafie, H.S., I. Camele, and A.A. Mohamed, A comprehensive review on the biological, agricultural and pharmaceutical properties of secondary metabolites based-plant origin. International journal of molecular sciences, 2023. 24(4): p. 3266. [Google Scholar] [Crossref]

2. El-Saadony, M.T., et al., Medicinal plants: bioactive compounds, biological activities, combating multidrug-resistant microorganisms, and human health benefits-a comprehensive review. Frontiers in immunology, 2025. 16: p. 1491777. [Google Scholar] [Crossref]

3. Manisha, D.R.B., et al., Medicinal plants and traditional uses and modern applications. Journal of Neonatal Surgery, 2025. 14(3): p. 162-175. [Google Scholar] [Crossref]

4. Azizah, N.S., et al., Sweet basil (Ocimum basilicum L.)―A review of its botany, phytochemistry, pharmacological activities, and biotechnological development. Plants, 2023. 12(24): p. 4148. [Google Scholar] [Crossref]

5. Gurav, T.P., B.B. Dholakia, and A.P. Giri, A glance at the chemodiversity of Ocimum species: Trends, implications, and strategies for the quality and yield improvement of essential oil. Phytochemistry Reviews, 2022. 21(3): p. 879-913. [Google Scholar] [Crossref]

6. Acharya, A., G. Ghimire, and P. Shakya, Medicinal herbs. Herbs and Spices—New Perspectives in Human Health and Food Industry; IntechOpen: Rijeka, Croatia, 2024. 1: p. 161-186. [Google Scholar] [Crossref]

7. Stannard, J., Medicinal plants and folk remedies in pliny," historia naturalis". History and Philosophy of the Life Sciences, 1982. 4(1): p. 3-23. [Google Scholar] [Crossref]

8. Ivanova, T., et al., Sweet Basil between the Soul and the Table—Transformation of Traditional Knowledge on Ocimum basilicum L. in Bulgaria. Plants, 2023. 12(15): p. 2771. [Google Scholar] [Crossref]

9. Lupton, D., et al., Basil, in Leafy medicinal herbs: Botany, chemistry, postharvest technology and uses. 2016, CABI Wallingford UK. p. 27-41. [Google Scholar] [Crossref]

10. Allen, L. A visual history of basil. in Proceedings of th e Oxford Symposium on Food and Cookery. 2020. [Google Scholar] [Crossref]

11. Bilal, A., et al., Phytochemical and pharmacological studies on Ocimum basilicum Linn-A review. International Journal of Current Research and Review, 2012. 4(23): p. 73-83. [Google Scholar] [Crossref]

12. Qasem, J.R., Prospects of wild medicinal and industrial plants of saline habitats in the Jordan valley. Pak J Bot, 2015. 47(2): p. 551-570. [Google Scholar] [Crossref]

13. Gunawardana, S. and W. Jayasuriya, Medicinally important herbal flowers in Sri Lanka. Evidence‐Based Complementary and Alternative Medicine, 2019. 2019(1): p. 2321961. [Google Scholar] [Crossref]

14. Kabiraj, A. and R. Deshmukh, A review on chinese herbal medicine used as carminative. Pharmacological Research-Modern Chinese Medicine, 2024. 11: p. 100409. [Google Scholar] [Crossref]

15. Mahajan, P. and M.M. Uzzaman Khan, Basil “Culinary Plant Of High Medical Value”: A Comprehensive Review Of Traditional, Medicinal And Pharmacological Potency. Journal of Namibian Studies, 2023. 38. [Google Scholar] [Crossref]

16. Weng, M.-H., H.-C. Chou, and J.-J. Liaw, Women's sense of control during labour and birth with epidural analgesia: a qualitative descriptive study. Midwifery, 2023. 116: p. 103496. [Google Scholar] [Crossref]

17. Lin, H.C., et al., Antidermatophytic activity of ethanolic extract from Croton tiglium. BioMed Research International, 2016. 2016(1): p. 3237586. [Google Scholar] [Crossref]

18. Udoisoh, M.G., et al., Corrosion inhibition of mild steel by ethanol extract of bitter leaf (Vernonia amygdalina): effects of inhibitor concentration and time. Prog. Chem. Biochem. Res, 2024. 7(3): p. 225-238. [Google Scholar] [Crossref]

19. Kadhim, M.J., A.A. Sosa, and I.H. Hameed, Evaluation of anti-bacterial activity and bioactive chemical analysis of Ocimum basilicum using Fourier transform infrared (FT-IR) and gas chromatography-mass spectrometry (GC-MS) techniques. Journal of pharmacognosy and phytotherapy, 2016. 8(6): p. 127-146. [Google Scholar] [Crossref]

20. Daina, A. and V. Zoete, Application of the SwissDrugDesign online resources in virtual screening. International journal of molecular sciences, 2019. 20(18): p. 4612. [Google Scholar] [Crossref]

• Migrant Health in Morocco: Between Law and Reality
• CaknaMinda: An Educator-Centred Mobile App for Early Screening of Mental Health and Schizophrenia Risks
• Health System and Nursing Strategies for Enhancing Male Participation in Family Planning: Evidence from Tema General Hospital, Ghana.
• From Īśvara-Praṇidhāna to Parā-Bhakti: Convergent Paths of Aṣṭāṅga Yoga and Bhakti Yoga
• Evidence-Based Psycho-Oncological Interventions: A Multimodal Approach to Supportive Care