Shallot skin profilling, computational evaluation of physicochemical properties, ADMET, and molecular docking of its components against P2Y12 receptor

Abstract

Abstract Objectives Medicinal plants are a source of many compounds that are useful in the pharmaceutical field for novel drug development. Polyphenols and the flavonoid group in plants are known to have several activities, such as relieving cardio vascular disease (CVD). The outer skin of the shallot which is disposed of as waste is known to have an antiplatelet activity which was tested in vitro assay. To date, there is no study reported on the ADMET profile and physicochemical properties of the active component of the shallot skins. Methods The extraction of shallot skins was conducted by ultrasonic irradiation using ethanol. The phytochemical screenings were carried out by TLC and color reaction. The profiling of its active ingredient was presented by GC-MS, HPLC and spectrophotometry UV–vis. Whereas their physicochemical properties were analyzed by ChemDraw 17.00 program and the ADMET predictions were studied using pkCSM online tool. The MVD program was operated in the docking study on protein P2Y12 (PDB ID 4PXZ). Results The extract showed the presence of polyphenol, flavonoids, quercetin, natalensine-3,5-dinitrobenzoate; bis[2-(2-fluorophenyl)-6-fluoroquinolin-4-yl]amine, benzo[a]heptalene, N-(trifluoroacetyl) methyl-N-deacethyl-colchicine. The ADMET prediction data displayed that the compounds in the extract have good absorption so that they can be used in the oral and transdermal routes. Some components in the extract have lower MDS than clopidogrel. Conclusions The ultrasonicated shallot skin extract can be used as additional resources of the active pharmaceutical ingredients and to have the potency to be developed as an oral or transdermal preparation.