In-Silico Study Using Prediction of Activity Spectra for Substances (PASS) Method with Structure Activity Relation (SAR) Approach of Bioactive Compounds in Cocoa Beans

Abstract

Indonesia is one of the countries that cultivates the largest cocoa (Theobroma cacao L) plants in the world. The research on cocoa has received considerable attention, especially for its high flavonoid content as a potential antioxidant. The objective of the study was to identify the types of flavonoid compounds from cocoa beans originating from Kademangan Village, Blitar Regency, both fermented and unfermented, and the skin, and their potential as antioxidants in silico. Identification of compounds was carried out by qualitative phytochemical screening and continued with LCMS examination. The results showed that cocoa beans that were not fermented with n-hexane as a solvent contained alkaloids, tannins, and polyphenols, while those with methanol contained tannins, saponins, polyphenols, and vitamins C and E. Meanwhile, cocoa beans fermented with methanol contained tannins, polyphenols, and vitamins C and E. Through LCMS examination, epicatechin and anthocyanins were found with the highest levels found in unfermented cocoa beans. In silico studies showed that compounds in chocolate function as antioxidants and free radical scavengers where the active compounds were directly related to the expression of catalase (CAT) and glutathione peroxidase (GPx) but not directly related to SOD protein levels. Thus, it is necessary to carry out further research with in vivo studies.

Keywords: Catalase, Flavonoids, Glutathione peroxidase, Superoxide dismutase, Theobroma cacao L