Exploring the Chemical Profile, Antioxidants, and Anti-Diabetic Properties of Coffee Beans From Selected East African Countries: A Comparative In Vitro and Computational Study

East Africa, the origin of coffee beans, is renowned for its coffee's cultural significance and potential health benefits, particularly in mitigating metabolic disorders and their related complications. Despite this, studies that comprehensively evaluate their pharmacological potential remain limited. This study investigated the antioxidant and antidiabetic properties of coffee beans from Uganda, Burundi, and Tanzania using in vitro and computational methods. Antioxidant activities were evaluated via DPPH, FRAP, and nitric oxide (NO) assays, while antidiabetic potential was assessed using α-glucosidase and α-amylase inhibitiory assays. Liquid chromatography-mass spectrometry (LC–MS) was employed to screen and identify the phytochemical compounds in the coffee beans. Additionally, computational studies such as molecular docking and molecular dynamics (MD) simulation were performed to investigate the interactions and stability between the phytochemicals and target enzymes. The results revealed that coffee beans from Burundi exhibited the highest DPPH and FRAP scavenging activities, while Ugandan cofee beans demonstrated the strongest NO scavenging activity. Tanzanian beans showed the most potent inhibition of α-glucosidase and α-amylase enzymes. Additionally, Burundian coffee extracts stimulated glucose uptake in yeast cells more effectively than other samples. The LC–MS analysis highlighted that Burundian and Tanzanian beans were rich in phenolic acids, whereas Ugandan beans had the highest caffeine content. Molecular docking and dynamics simulations confirmed strong inhibitory interactions between the identified phytochemicals and target enzymes, supporting their role in antioxidant and antidiabetic activities. The study underscores East African coffee beans' potent antioxidant and antidiabetic properties, attributed to their unique phytochemical profiles. These findings emphasize their potential as functional foods for managing metabolic disorders, providing a scientific basis for their health benefits.