The Potency of Water Clover (Marsilea crenata C. Presl.) Leaves as Anticholesterolemic Functional Foods Through In Silico Study

Abstract

Highlight Research 1. There were 26 active compounds from water clover leaf extract that were identified using GC-MS 2. In silico approach was used to screen potential anticholesterolemic compounds from water clover leaf extract 3. Anticholesterolemic compounds from water clover leaf extract were interacted with HMG-CoA reductase receptors and compared to native ligand and medicine 4. There were 6 potential anticholesterolemic compounds identified from water clover leaf extract   Abstract   Water clover (Marsilea crenata C. Presl.) is a widely available plant in Indonesia and often utilized as a traditional food ingredient. This plant is also traditionally believed to contain compounds that can decrease blood cholesterol. This study aimed to determine the compounds in water clover which have the potential to decrease blood cholesterol through inhibition of the HMG-CoA enzyme using in silico approach. This research was done in several steps, i.e., extraction using ethyl acetate solvent, identification of chemical compounds using GC-MS, and screening of compounds with potential to be  anticholesterolemic agent through in silico using PyRx 0.8 (AutoDockVina and  Open Babel GUI version 2.4.1), Discovery Studio Visualizer 2021, and PyMOL™ 1.7.4.5 software. Results showed that ethyl acetate extract of water clover contained 26 compounds, 6 of which were potential to be anticholesterolemic agent, i.e., phytol, 1,2-benzenedicarboxylic acid, 2,4-di- tert-butylphenol, diethyl phthalate, 1,2,3,4-tetramethylbenzene, and dipentene. Binding affinity values of those six compounds were lower than the native ligand of the HMG-CoA reductase, although still higher compared to pravastatin. The binding affinity value of pravastatin was -7.13 kcal/mol and the binding affinity value of 3-methyl glutaric acid as a native ligand was -5.33 kcal/mol, meanwhile, the lowest binding affinity value of compounds in water clover was phytol (-6.37 kcal/mol) and the highest was dipentene (-5.40 kcal/mol). Through in silico study, there were six compounds from water clover leaf’s ethyl acetate extract that could inhibit the HMG-CoA reductase. Therefore, water clover leaf has the potential to become an anticholesterolemic functional food ingredient.