In Silico Evaluation of the Physicochemical, Pharmacokinetics, and Toxicity Profiles of Sesquiterpene Lactones of South African Leaf (Vernonia amygdalina Delile) 

Nerdy Nerdy^1*, Linda Margata¹, Linta Meliala¹, Jhan S. Purba¹, Bunga M. Sembiring², Selamat Ginting², Tedy K. Bakri³

¹Department of Pharmacy, Faculty of Pharmacy, Institut Kesehatan Deli Husada Deli Tua, Deli Tua Timur, Deli Tua, Deli Serdang, Sumatera Utara, Indonesia

²Department of Public Health, Faculty of Public Health, Institut Kesehatan Deli Husada Deli Tua, Deli Tua Timur, Deli Tua, Deli Serdang, Sumatera Utara, Indonesia

³Department of Pharmacy, Faculty of Mathematics and Natural Sciences, Universitas Syiah Kuala, Kopelma Darussalam, Syiah Kuala, Banda Aceh, Aceh, Indonesia

Corresponding Author: [email protected] ; Tel: +628126300888

Recieved Date: 09 September 2021; Accepted Date: 21 October 2021; Published Date: 03 November

Citation: Nerdy N, Margata L, Meliala L, Purba MS, Sembiring BM, Ginting S, Bakri TK. In Silico Evaluation of the Physicochemical, Pharmacokinetics, and Toxicity Profiles of Sesquiterpene Lactones of South African Leaf (Vernonia amygdalina Delile). Trop J Nat Prod Res, 2021; 5(10): 1835-1840 http://www.doi.org/10.26538/tjnpr/v5i10.21

Copyright:

© 2021 Nerdy et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

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ABSTRACT

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 Lipinskis 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.