In silico Docking Studies of Anti-malaria Potentials of the Phytochemicals in Chloroform Extract of Chrysophyllum albidum (Star Apple) Stem Bark

Abstract

Plasmodium falciparum is the most pathogenic of the five species of Plasmodium parasites that cause human malaria. Due to high drug resistance of P. falciparum on clinical prescribed anti-malaria drugs, there is urgent need to identify new alternative anti-malaria drugs to possibly avoid problems related to drug resistance. Chrysophyllum albidum has been claimed to be used in the treatment of malaria so the aim of this study is to evaluatethe phytochemicals and anti-malaria potentials of the chloroform extract of Chrysophyllum albidumstem bark. The phytochemicals of the crude chloroform extract was identified using gas chromatography mass spectrometry (GCMS), while the pharmacokinetics and anti-malaria potentials were examined using Swiss absorption, distribution, metabolism, and excretion (ADME) parameters and molecular docking respectively. The result of the GCMS revealed the presence of 10 compounds which include beta.-d-Mannofuranoside, O-geranyl, 13-Octadecenal (Z)-, -Piperidinone, N-[4-bromo-n-butyl]- among others. Some of the identified compounds had good pharmacokinetic score by meeting the Lipinski’s rule of five, with most of them attaining a good score of bioavailability, though most of them are not very soluble in water. However, the In silico antimalaria study demonstrated that Beta-d-mannofuranoside has better docking score of -7.0 than that of quinine (− 6.7 kcal/mol). Beta-d-mannofuranoside and O-geranyl are potential compounds responsible for the antimalarial activity of stem bark extract of Chrysophyllum albidum by being inhibitors of Plasmodiumfalciparum lactate dehydrogenase (PfLDH). These findings provide more evidence to support the traditional use of Chrysophyllum albidum for treatment of malaria and to justify the relevance of these compounds as good drug candidates for the treatment of malaria.