In vivo and In silico Studies of the Antimalarial activity of Aloe chinensis rind Extracts

This study aims to determine the antimalarial activity of n-hexane, ethyl acetate and methanol extracts from the rind of Aloe chinensis that is evaluated through in vivo and in silico studies. The phytochemical content of rind of A. chinenesis simplicia was extracted using n-hexane (HKLB), ethyl acetate (EKLB) and methanol (MKLB). All extracts were tested for its antimalarial activity against male mice (Mus musculus L. Swiss Webster)-infected Plasmodium berghei. All mice were grouped into four groups and treated for four days. The potentially active extract was further investigated for its secondary metabolite content using Global Natural Products Social (GNPS) molecular networking analysis through its LC-MS/MS profiles. An in silico study evaluated prospective compounds ability to interact with proteins that cause malaria, such as Plms I and Plms IV. The in vivo study revealed that the MKLB extract has the lowest ED50 value of 19.71 mg/kg BW for inhibiting P. berghei. A total of 11 compounds were successfully identified from the MKLB extract. Following an analysis of drug-likeness properties using Lipinski's rule parameters, compounds aloesin and 4-[5-[[4-[5-[acetyl(hydroxy)amino] pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid were recognized as potential candidates for drug development. Molecular docking analysis of these two compounds revealed binding affinity values of -6.7 kcal/mol (Plms I), -5.9kcal/mol (Plms IV), and -5.3kcal/mol (Plms I), -5.3kcal/mol (Plms IV), respectively. MKLB extract has the potential to act as a natural antimalarial agent, as shown by in vivo and in silico studies. However, more research is required to isolate different compounds from the MKLB extract using chromatographic methods and test their antimalarial activity.