Chromatographic Fingerprinting of Cacao Pod Husk Extracts (Theobroma cacao L.): Exploring Antibacterial, Antioxidant, and Antidiabetic Properties with In Silico Molecular Docking Analysis

Natural drugs derived from plants are becoming more popular because of their apparent biological efficacy, affordability, and safety. A byproduct of cocoa farms, cocoa pod husk (CPH), is often disregarded yet contains an abundance of phenolic chemicals that have antimicrobial and antioxidant features, which has led to intensive investigation into possible biomedical applications. In order to identify crucial functional groups and phytochemical components, we carefully examined the 80% ethanol and dichloromethane extracts of CPH using gas chromatography–mass spectrometry (GC-MS) and HPLC. The antibacterial and antioxidant properties of such extracts and their impact on cytotoxicity and α-glucosidase were explored. According to our results, the 80% ethanol and dichloromethane extracts contained 19 and 12 phytochemical components, respectively. Interestingly, at 250 µg/mL, all CPH extracts showed strong antibacterial properties that totally prevented the bacterial growth. At 66.6% and 82.7%, respectively, the ethanol and dichloromethane extracts showed impressive antioxidant and DPPH scavenging capabilities where the ethanol extract showed a substantially lower IC50 value of 35.26 µg/mL than the dichloromethane extract, which had an IC₅₀ value of 23.88 µg/mL. Furthermore, the α-glucosidase inhibitory effect of the dichloromethane extract was found to be better, as shown by its IC₅₀ value of 126.5 µg/mL, which was lower than that of the ethanol extract at 151.3 µg/mL. The extracts’ compatibility was verified by cytotoxicity tests, which revealed no appreciable alterations in the cell lines. Additionally, novel in silico molecular docking experiments were performed on 25 discovered compounds, providing insight into their possible bioactivity. Broad-spectrum activities of extracts were confirmed by molecular docking investigations aimed at interacting with α-glucosidase proteins. Our thorough analysis makes CPH extracts seem like the excellent candidates for biomedical uses. These results provide new insights into the therapeutic potential of CPH extracts and pave the way for the development of innovative medications and natural remedies.