Zero Hunger (SDG 2), Good Health & Well-being (SDG 3)
Phytochemical isolation and determination of antioxidant and anticancer activity of Asparagus nelsii Schinz root extracts via docking studies Simeon I. Ambuga 1 , Marius K. Mutorwa 2 , Lamech M. Mwapagha 2 1,2 Department of Biology, Chemistry, Physics. Namibia University of Science and Technology E-mail: ambugasimeon@gmail.com This study investigates the therapeutic potential of Asparagus nelsii Schinz, a medicinal plant traditionally used in northern Namibia. The research aimed to isolate and characterize compounds from the root extracts and determine the antioxidant and anticancer activity using in vitro and in silico methods. The methanolic crude extract demonstrated significant antioxidant activity, with an IC50 of 13.45 mg/ml using the DPPH radical scavenging method. Isolated compounds exhibited antioxidant activity, achieving an IC50 of 4.85 mg/ml. Structural analysis using Nuclear Magnetic Resonance (NMR) spectroscopy identified a novel compound, S003. Pharmacokinetics studies conducted with SwissADME revealed favourable drug-like properties, low toxicity, and potential therapeutic targets. Molecular docking studies revealed the possibility for the activation of GPx7 via allosteric binding for which activates the body’s antioxidant mechanism with a binding energy of – 6 kcal/mol and the inhibition of TDO2 for anti-cancer activity, with binding energy of – 9 kcal/mol comparable to that of Epacadostat. These results highlight the potential of A. nelsii as a source of bioactive compounds with antioxidant and anti-cancer properties. Further exploration of its bioactive compounds could lead to the development of novel treatments for oxidative stress-related diseases, including cancer. Key words: anticancer, antioxidant, molecular docking, pharmacokinetics. References 1. Ahmad, W., Ansari, M. A., Alsayari, A., Almaghaslah, D., Wahab, S., Alomary, M. N., Jamal, Q. M. S., Khan, F. A., Ali, A., Alam, P., & Elderdery, A. Y. (2022). In vitro, molecular docking and in silico adme/tox studies of emodin and chrysophanol against human colorectal and cervical carcinoma. Pharmaceuticals, 15(11), 1348. https://doi.org/10.3390/ph15111348 2. Alfadda, A. A., & Sallam, R. M. (2012). Reactive Oxygen Species in Health and Disease. Journal of Biomedicine and Biotechnology, 2012, 1–14. https://doi.org/10.1155/2012/936486 3. Cheikhyoussef, A., Shapi, M., Matengu, K., & Mu Ashekele, H. (2011). Ethnobotanical study of indigenous knowledge on medicinal plant use by traditional healers in Oshikoto region, Namibia. Journal of Ethnobiology and Ethnomedicine, 7(1), 10. https://doi.org/10.1186/1746-4269-7-10 4. Fuchs, H., Bachran, D., Panjideh, H., Schellmann, N., Weng, A., Melzig, M. F., Sutherland, M., & Bachran, C. (n.d.). Saponins as tool for improved targeted tumor therapies. Current Drug Targets, 10(2), 140–151. Retrieved 7 August 2023, from https:// www.eurekaselect.com/article/13613 5. Grigalius, I., & Petrikaite, V. (2017). Relationship between antioxidant and anticancer activity of trihydroxyflavones. Molecules, 22(12), 2169. https://doi.org/10.3390/molecules22122169
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