Design of New Antidiabetic Compounds Using Structure-Based Drug Design Method on Kaempferol Derivatives from Guava Leaves (Psidium guajava L.)

Nadine Aurelia Hasugian (Universitas Duta Bangsa Surakarta)
Tiara Ajeng Litsyani (Universitas Duta Bangsa Surakarta)
Danang Raharjo (Universitas Duta Bangsa Surakarta)

International Journal of Health, Engineering and Technology
Vol. 4 No. 6 (2026): IJHET MARCH 2026

Diabetes mellitus is a chronic metabolic disorder with increasing global prevalence, requiring new antidiabetic candidates to inhibit α-amylase and α-glucosidase enzymes to control postprandial glucose. This study aims to design kaempferol derivative compounds from guava leaves (Psidium guajava L.) through Structure-Based Drug Design in silico. This type of computational experimental study uses 15 ligands as purposive samples from the population of flavonoid compounds and target enzymes. Instruments include ChemDraw, PyRx-AutoDock Vina, Swiss ADME, Toxtree, and Discovery Studio, with analysis of binding free energy (ΔG), RMSD, and ADME-toxicity prediction. The results showed that the new compound 4-(2-hydroxy-1-(hydroxymethoxy butyl)cyclohexan-1-ol has a ΔG of -5.5 kcal/mol (α-amylase) and -5.9 kcal/mol (α-glucosidase), RMSD <2 Å, fulfills Lipinski's rule, and has low toxicity (Low Class I). The conclusion states that this compound has the potential as a safe antidiabetic candidate with implications for the development of local flavonoid-based drugs