A comparative molecular docking study of phytocompounds of Ziziphus jujuba lam. with multiple receptors for the cardioprotective activity

Abstract

Background: In this study, we have investigated the binding affinity, ADME, and toxicity analysis of various phytocompounds which are present in Ziziphus jujuba on different receptors related to cardioprotective activity by performing molecular docking studies. Determination of binding affinity of phytocompounds of Z. Jujuba with different receptors involved in the cardioprotective activity. AutoDock Vina, PyMol, Discovery Studio, AutoDock tools, ChemDraw, Swiss ADME, PROTOX-II. Methods: Molecular docking. Results: The binding results of the selected plant compounds and target proteins, namely 108a, 7Q29, 5JMY, 4DLI, 2YCW, and 1CX2, showed that the selected phytochemicals from Z. Jujuba had good binding affinity and good receptor binding mode selected target. However, among all plant compounds, Jujuboside-B has the lowest binding energy with angiotensin-converting enzyme (ACE) (binding energy – 11.2 Kcal/mol), ACE and neutral endopeptidase inhibitors (binding energy – 10.9 Kcal/mol). Neprilysin receptor (binding energy – 10.4 Kcal/mol), COX-2 receptor (binding energy – 10.9 Kcal/mol), Spinosyn with β-1 adrenergic receptor (binding energy – 9.3 Kcal/mol), 3-O-methylellagic acid-3'-rhamnoside has superior binding affinity (−9.4 Kcal/mol) to the P38 mitogen-activated protein kinase receptor compared to the standard synthetic compound nebivolol. Conclusions: The present work was an attempt to computationally identify phytocompounds from Z. Jujuba which can bind to the various targets of cardiovascular disease. The docking scores, analysis of the interactions of the compounds suggest that most of the compounds have the ability to bind to multiple targets involved in cardiovascular disease. Absorption, distribution, metabolism, excretion, and toxicity and toxicity prediction showed various phytocompounds such as rutin, jujuboside-A, B, epicatechin could be used as potential candidate against cardiovascular disease.