Prediction of compounds with antiosteoporosis activity in Chrysophyllum cainito L. leaves through in silico approach

Abstract

Objectives Estrogen deficiency causes various health problems in postmenopausal women, including osteoporosis. Phytoestrogen emerged as a potential alternative of estrogen with minimum side effects. The aims of this study were to analyze the metabolite profiling results of various extract of Chyrsophyllum cainito L. leaves, which contain phytoestrogen, through in silico study against 3OLS protein, an X-ray protein of ERβ, so it can predict the types of the phytoestrogen contents which have antiosteoporosis property. Methods In silico analysis was carried out for the compounds from the metabolite profiling data of C. cainito leaves from our previous study. The structure compounds from metabolite profiling results of various extract of C. cainito leaves were prepared with Avogadro 1.0.1 software, molecular docking was done using PyRx 0.8 software, and Biovia Discovery Studio Visualizer 2016 software was used to visualize the structure of compounds against 3OLS protein. The physicochemical characteristics of the compounds were analyzed using the SwissADME web tool. Results From in silico studies, it was known that there were total 11 compounds in C. cainito leaves that predicted as phytoestrogens which have ERβ agonist properties against 3OLS protein. The ERβ agonist was a compound that has parameters similar to 17β-estradiol in its interaction with 3OLS protein, which has a pharmacophore distance of 10.862 Å, and binding to amino acids His 475 and Glu 305 or Arg 346 at receptor-ligand docking simulation. Conclusions C. cainito leaves contain 11 compounds that are predicted to be phytoestrogens with ERβ agonist properties, which is responsible for antiosteoporosis activity.

In silico identification of natural compounds from virgin coconut oil as potential ligand peroxisome proliferator-activated receptor-gamma as preventive food leads against colitis: Is it really work?

“…The more negative the binding affinity value, the more favorable the bond that occurs. [ 23 ] Based on the docking results, linoleic acid is the closest ligand to the original control [ Table 1 ]. The control inhibitor PPAR-γ, rosiglitazone, from X-ray diffraction was re-docked to ensure that the docking results were similar to the experimental results.…”

“…The three-dimensional data were prepared and visualized using PyMol 2.5.1, and the interactions between amino acids were displayed using Discovery Studio 2021 Clients. [ 22 23 ]…”

In Silico Antiosteoporosis Activity of 96% Ethanol Extract of Chrysophyllum cainito L. Leaves

“…While the 3OLS protein was chosen because this protein has a classification as a receptor that binds 17β-estradiol as a native ligand, which is used as a positive control, and has good resolution. So, it can be predicted the type of phytoestrogen content that has anti-osteoporosis properties (Ma'arif et al, 2021).…”