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All Journal International Journal of Health, Engineering and Technology
Nadine Aurelia Hasugian
Universitas Duta Bangsa Surakarta
Agriculture, Biological Sciences & Forestry Chemical Engineering, Chemistry & Bioengineering Dentistry Engineering Health Professions Immunology & microbiology Industrial & Manufacturing Engineering Mechanical Engineering Medicine & Pharmacology Nursing Public Health Veterinary

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Design of New Antidiabetic Compounds Using Structure-Based Drug Design Method on Kaempferol Derivatives from Guava Leaves (Psidium guajava L.) Nadine Aurelia Hasugian; Tiara Ajeng Litsyani; Danang Raharjo
International Journal of Health Engineering and Technology Vol. 4 No. 6 (2026): IJHET MARCH 2026
Publisher : CV. AFDIFAL MAJU BERKAH

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55227/ijhet.v4i6.604

Abstract

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
Co-Authors Tiara Ajeng Litsyani