RESULTS: As pods developed, flavonol accumulated while nitrogen content degraded. Mature pods produced beans with a higher flavonol, catechin, and total phenolic content (TPC). As fermentation progressed, the beans' fat, TPC, antioxidant activity, and catechin content increased, regardless of pod maturity at harvest. Free fatty acid (FFA) levels were highest in 5 day fermented beans. The 3 day fermented beans contained significantly higher epicatechin, with lower FFA content. Chocolate made from mature beans with 3 day fermentation was more pleasant as it scored the highest in flavor intensity and complexity and the lowest in acidity and astringency.
CONCLUSION: This study suggests that cacao pods harvested at the mature stage with further fermentation for 3 days under controlled temperatures produce specialty beans with potential health benefits. © 2021 Society of Chemical Industry.
METHODS: To assess the potential inhibitory activity of 29 phenolic acids from Theobroma cacao L. against DENV3-NS5 RdRp, a range of computational methods were employed. These included docking, drug-likeness analysis, ADMET prediction, density functional theory (DFT) calculations, and molecular dynamics (MD) simulations. The aim of these studies was to confirm the stability of the ligand-protein complex and the binding pose identified during the docking experiment.
RESULTS: Twenty-one compounds were found to have possible inhibitory activities against DENV according to the docking data, and they had a binding affinity of ≥-37.417 kcal/mol for DENV3- enzyme as compared to the reference compound panduratin A. Additionally, the drug-likeness investigation produced four hit compounds that were subjected to ADMET screening to obtain the lead compound, catechin. Based on ELUMO, EHOMO, and band energy gap, the DFT calculations showed strong electronegetivity, favouravle global softness and chemical reactivity with considerable intra-molecular charge transfer between electron-donor to electron-acceptor groups for catechin. The MD simulation result also demonstrated favourable RMSD, RMSF, SASA and H-bonds in at the binding pocket of DENV3-NS5 RdRp for catechin as compared to panduratin A.
CONCLUSION: According to the present findings, catechin showed high binding affinity and sufficient drug-like properties with the appropriate ADMET profiles. Moreover, DFT and MD studies further supported the drug-like action of catechin as a potential therapeutic candidate. Therefore, further in vitro and in vivo research on cocoa and its phytochemical catechin should be taken into consideration to develop as a potential DENV inhibitor.