In Silico Evaluation of the Physicochemical, Pharmacokinetics, and Toxicity Profiles of Sesquiterpene Lactones of South African Leaf (Vernonia amygdalina Delile)
doi.org/10.26538/tjnpr/v5i10.21
Keywords:
Vernonia amygdalina Delile, Sesquiterpene lactone, In silico, Physicochemical, Pharmacokinetics, ToxicityAbstract
Cancer is a disease caused by malignant cell growth. Chemotherapeutic agents are still the primary option for cancer treatment. Various efforts to develop new treatment methods are needed for more effective cancer therapy. Cyclophosphamide is one of the essential agents used for treating cancers. The sesquiterpene lactone compounds in Vernonia amygdalina Delile, (South African leaf) contribute to its anticancer pharmacological effects in different cancers. This study aims to determine the pharmacokinetics and toxicity profiles of various sesquiterpene lactone compounds in the South African leaf. This research was initiated by a search for the physicochemical properties and Canonical Simplified Molecular Input Line Entry System (SMILES) code of each compound with the assistance of PubChem, followed by computational processing with the aid of the pkCSM and ProTox-II tools. This study involves a comparative analysis of the compounds' physicochemical properties, pharmacokinetics, toxicity profile and cyclophosphamide as the standard anticancer drug. The results showed that the physicochemical properties of the sesquiterpene lactone compounds in Vernonia amygdalina leaf had met Lipinski's rule of five conditions. The pharmacokinetics and toxicity profiles were similar or better than cyclophosphamide. Hydroxyvernolide has the best physicochemical, pharmacokinetics, and toxicity profile of the sesquiterpene lactones of the South African Vernonia amygdalina and cyclophosphamide.
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