METHODS AND STUDY DESIGN: A case-control study was conducted involving 57 acne vulgaris patients and 57 age-, gender- and ethnicity-matched controls. All participants were aged 14 and above. The Comprehensive Acne Severity Scale (CASS) was used to categorise patients (grades 2 to 5) and controls (grades 0 to 1). Information such as the demographics, family history, smoking habits and dietary intake were collected using a self-administered questionnaire.
RESULTS: In the patient arm, the gender ratio of male to female was 1.5:1. 43 patients (75.4%) had a family history of acne vulgaris. No significant association was found for acne in patients with a history of smoking. Milk consumption was significantly higher in patients (63.2%, n=36) versus controls (43.9%, n=25), (OR=2.19, p<0.05). In addition, chocolate consumption was also significantly higher in patients (43.9%, n=25) versus controls (24.6%, n=14), (OR=2.4, p<0.05). No significant association was found with the intakes of sweets, potatoes, chips, nuts, yoghurt, ice-cream or carbonated drinks.
CONCLUSIONS: Dietary intake of milk and chocolate may play a role in acne vulgaris. Prospective cohort and intervention studies are recommended to explore whether a causal relationship might obtain.
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.