Malaria is a disease that affect many people in the world. In Mexico, malaria still a disease with active zones especially in the states of Chiapas and southern Chihuahua where several communities are affected year after year. According to previous studies, a moderate antimalarial effect has been attributed of some Cecropia species in countries like Brazil, Panama and Colombia. To date in México, it doesn't exist studies have been evaluations of the possible antimalarial activity of Cecropia Obtisifolia Bertol.
The objective of the present was to identify the main metabolites present in acetonic extract of C. Obtusifolia and evaluate their possible antimalarial activity in silico analysis.
An acetonic extraction of C. Obtusifolia leaves was carried out and by means of Thin Layer Chromatography (TLC) and HPLC the main compounds were identified. The identified compounds were evaluated with specific molecular docking studies using four different malaria targets with PDB codes 1CET, 1PZ4, 2BL9 and 4ZL4 using AutodockVina and visualized using LigPlot and PyMOL.
From the acetone extract the compounds were found ursolic acid, α-amyrin, chrysin and isoorientin by of TLC and HPLC. The docking studies showed that the ligands docked well with the targets, resulting in the next strongest binding energies between ligands and targets (kcal/mol): isoorientin-1CET (- 9.1), chrysine-1PZ4 (9.6 kcal/mol), isoorientin-2BL9 (-8.8) and chrysine-4ZL4 (-9.6). These binding affinities were stronger than the control ligands. Analysis of the results suggests that isoorientin and chrysine could act as an anti-malaria agent.