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 Cecropia obtusifolia, belonging to the Cecropiaceae 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.

Malaria is a disease that affects many people in the world. In Mexico, malaria is 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 to some Cecropia species in several countries, such as Brazil, Panama, and Colombia. To date in Mexico, no studies have evaluated the possible antimalarial activity of Cecropia Obtisifolia Bertol. The objective of the present study was to identify the main metabolites present in the acetonic extract of C. Obtusifolia and to evaluate their possible antimalarial activity in silico analysis. An acetonic extraction of C. Obtusifolia leaves was performed using Thin-Layer Chromatography (TLC) and high performance liquid chromatography HPLC, and the main compounds were identified. The identified compounds were evaluated with specific molecular docking studies using four different malarial targets with the PDB codes 1CET, 1PZ4, 2BL9, and 4ZL4; the evaluation was performed using AutodockVina and visualized using LigPlot and PyMOL. From the acetone extract, the compounds were found to be ursolic acid, α-amyrin, chrysin, and isoorientin using TLC and HPLC. The docking studies showed that the ligands docked well with the targets, resulting in the following strongest binding energies between the ligands and the targets (kcal/mol): isoorientin–1CET (−9.1), chrysin–1PZ4 (9.6 kcal/mol), isoorientin–2BL9 (−8.8), and chrysin–4ZL4 (−9.6). These binding affinities were stronger than the control ligands. An analysis of the results suggests that isoorientin and chrysin could act as anti-malarial agents.

Background: In Mexican traditional medicine, Cecropia obtusifolia is extensively used, from central to southeast regions, to treat diabetes and some inflammation-related disorders, including renal illness and obesity. Objective: To evaluate the effect of the hydroalcoholic and methanolic extracts, standardized in chlorogenic acid, on some metabolic syndrome-related signs induced by hypercaloric diet in mice. Methods: C57BL/6 mice were administered the hydroalcoholic or the methanolic extract for 8 weeks. The data were analyzed with a one-way ANOVA followed by Tukey post hoc test. Results: Methanolic extract was able to reduce insulin resistance, clotting time, adipose tissue content, food consumption, weight gain, and hypertension. It also decreased renal inflammation, as assessed by the quantification of TNF-α, IL-6, and IL-10. On the other hand, the hydroalcoholic extract, vs negative control, decreased IL-6 (-60.4%) and TNF-α (-82.1%) and increased IL-10 (39.1%). Conclusion: Overall, the methanolic extract had higher efficacy, since it reduced insulin resistance and visceral fat and showed a tendency to reduce clotting time, which may be related to improve liver function. Peer Review History: Received: 11 July 2022; Revised: 15 August; Accepted: 8 September, Available online: 15 September 2022 Academic Editor: Dr. Amany Mohamed Alboghdadly, Princess Nourah bint abdulrahman university, Riyadh, amalbgadley@pnu.edu.sa UJPR follows the most transparent and toughest ‘Advanced OPEN peer review’ system. The identity of the authors and, reviewers will be known to each other. This transparent process will help to eradicate any possible malicious/purposeful interference by any person (publishing staff, reviewer, editor, author, etc) during peer review. As a result of this unique system, all reviewers will get their due recognition and respect, once their names are published in the papers. We expect that, by publishing peer review reports with published papers, will be helpful to many authors for drafting their article according to the specifications. Auhors will remove any error of their article and they will improve their article(s) according to the previous reports displayed with published article(s). The main purpose of it is ‘to improve the quality of a candidate manuscript’. Our reviewers check the ‘strength and weakness of a manuscript honestly’. There will increase in the perfection, and transparency. Received file: Reviewer's Comments: Average Peer review marks at initial stage: 5.5/10 Average Peer review marks at publication stage: 7.5/10 Reviewers: Dr. Nazim Hussain, North East Frontier Technical University, Arunachal pradesh, India, nhussain116@gmail.com Prof. Dr. Ali Gamal Ahmed Al-kaf, Sana'a university, Yemen, alialkaf21@gmail.com Dr. Sangeetha Arullappan, Universiti Tunku Abdul Rahman, Malaysia, sangeetha@utar.edu.my Similar Articles: EVALUATION OF METABOLIC SYNDROME IN HEALTHY YEMENI POPULATIONS