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ORIGINAL RESEARCH article

Front. Pharmacol.
Sec. Experimental Pharmacology and Drug Discovery
Volume 15 - 2024 | doi: 10.3389/fphar.2024.1445905

In silico and In vivo Evaluations of Multistage Antiplasmodial Potency and Toxicity Profiling of n-Hexadecanoic acid derived from Vernonia amygdalina

Provisionally accepted
Funmilayo I. Afolayan Funmilayo I. Afolayan 1,2*Rofiat A. Odeyemi Rofiat A. Odeyemi 2Ridwan A. Salaam Ridwan A. Salaam 2
  • 1 Faculty of Science, University of Ibadan, Ibadan, Nigeria
  • 2 University of Ibadan, Ibadan, Oyo, Nigeria

The final, formatted version of the article will be published soon.

    Background: Despite the widely reported potentials of n-Hexadecanoic acid (HA) as a bioactive, its multi-stage antiplasmodial activity and toxicity profiles remain largely unknown.Methodology: Thus, this study uses a combination of in silico approaches and in vivo studies to assess the inhibitory activities of HA at different stages of the Plasmodium lifecycle, antiplasmodial performance, and toxicity profiles. The HA was retrieved from the PubChem database, while antiplasmodial target proteins from different stages of the Plasmodium falciparum life cycle were collated from the Protein Databank (PDB). Molecular Docking and Visualization were conducted between the compound and target proteins using AutoVina PyRx software and Biovia Discovery Studio, respectively. Also, the AdmetLab 3.0 algorithm was used to predict the absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) profiles of HA. Based on a 4-day suppressive test, the antiplasmodial activity against the Plasmodium berghei ANKA strain in mice was evaluated. Furthermore, subacute toxicity and micronucleus assays were used for further toxicity assessment.The molecular docking analysis indicates multi-stage, multi-target potentials of HA with favourable ligand-receptor complexes across the four Plasmodium falciparum stages.Meanwhile, the mice administered with 100 mg/kg, 50 mg/kg, and 10 mg/kg of HA demonstrated considerable chemosuppression in a dose-dependent manner of 89.74%, 83.80%, and 71.58% percentage chemosuppression, respectively, at p<0.05. The ADMET prediction, histopathological tests, and micronucleus assays show that HA is safer at a lower dose.This study showed that n-Hexadecanoic acid is a potential drug candidate for malaria. Hence, it is recommended for further molecular and biochemical investigations.

    Keywords: molecular docking, N-hexadecanoic acid, Plasmodium berghei, admet, Antiplasmodial activity, Chemosuppression, toxicity test

    Received: 08 Jun 2024; Accepted: 12 Jul 2024.

    Copyright: © 2024 Afolayan, Odeyemi and Salaam. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

    * Correspondence: Funmilayo I. Afolayan, Faculty of Science, University of Ibadan, Ibadan, Nigeria

    Disclaimer: All claims expressed in this article are solely those of the authors and do not necessarily represent those of their affiliated organizations, or those of the publisher, the editors and the reviewers. Any product that may be evaluated in this article or claim that may be made by its manufacturer is not guaranteed or endorsed by the publisher.