Departamento de Ingeniería en Biotecnología, Universidad Politécnica Metropolitana de Puebla, Popocatépetl s/n, Reserva Territorial Atlixcáyotl, Tres Cerritos, Puebla 72480, Mexico.
Departamento de Salud, El Colegio de la Frontera Sur Unidad Villahermosa, Carretrea Federal Villa-Hermosa-Reforma Km 15.5, Ra. Guineo Segunda Sección, C.P., Villahermosa 86280, Mexico.
Molecules. 2023 Oct 3;28(19):6912. doi: 10.3390/molecules28196912.
Malaria is a disease that affects many people in the world. In Mexico, malaria remains an active disease in certain regions, particularly in the states of Chiapas and Chihuahua. While antimalarial effects have been attributed to some species of Cecropia in various countries, no such studies have been conducted in Mexico. Therefore, the objective of this study was to evaluate the in silico antimalarial activity of some active compounds identified according to the literature in the species of , belonging to the family, such as ursolic acid, α-amyrin, chrysin, and isoorientin. These compounds were evaluated with specific molecular docking and molecular dynamics (MD) studies using three different malarial targets with the PDB codes 1CET, 2BL9, and 4ZL4 as well as the prediction of their pharmacokinetic (Pk) properties. Docking analysis revealed the following best binding energies (kcal/mol): isoorientin-1CET (-9.1), isoorientin-2BL9 (-8.8), and chrysin-4ZL4 (-9.6). MD simulation validated the stability of the complexes. Pharmacokinetics analysis suggested that the compounds would generally perform well if administered. Therefore, these results suggest that these compounds may be used as potential drugs for the treatment of malaria.
疟疾是一种影响世界上许多人的疾病。在墨西哥，疟疾在某些地区仍然是一种活跃的疾病，特别是在恰帕斯州和奇瓦瓦州。虽然在不同国家已经发现一些赛洛皮娅属的物种具有抗疟作用，但在墨西哥尚未进行此类研究。因此，本研究的目的是根据文献中所描述的活性化合物，评估属于 Cecropia 科的某些物种的体内抗疟活性，如熊果酸、α-香树脂醇、白杨黄素和异荭草素。使用三个不同的疟原虫靶点（PDB 代码 1CET、2BL9 和 4ZL4）以及预测它们的药代动力学（PK）特性，对这些化合物进行了特定的分子对接和分子动力学（MD）研究。对接分析显示了以下最佳结合能（kcal/mol）：异荭草素-1CET（-9.1）、异荭草素-2BL9（-8.8）和白杨黄素-4ZL4（-9.6）。MD 模拟验证了复合物的稳定性。药代动力学分析表明，如果给予这些化合物，通常会表现良好。因此，这些结果表明，这些化合物可能可被用作治疗疟疾的潜在药物。
