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All Journal International Journal of Health, Engineering and Technology
Tiara Ajeng Litsyani
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 Compounds Derived From Rosella Flavonoids As Diabetes Mellitus Enzyme Inhibitors Using Computer-Aided Drug Design Strategy Oktavia Nanda lestari; Tiara Ajeng Litsyani; Septian Maulid Wicahyo
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.v4i6.603

Abstract

Type 2 diabetes mellitus is increasing rapidly in Indonesia with a projected prevalence of 16.09% in 2045, requiring local plant-based α-amylase and α-glucosidase enzyme inhibitors such as the flavonoid kaempferol-3-O-rutinoside from roselle flowers (Hibiscus sabdariffa L.), which shows potential in silico inhibition but suboptimal ADMETox profile. This in silico computational experimental study aims to design kaempferol-3-O-rutinoside derivative compounds as effective inhibitors through computer-aided drug design, with a population of parent compounds, target enzymes, and acarbose as controls; purposive samples in the form of substituent modifications; PyRx-AutoDock Vina, SwissADME, Toxtree instruments; and molecular docking analysis techniques (ΔG, RMSD) and ADMETox prediction. The results showed a new compound with ΔGbind -5.0 kcal/mol (α-amylase, RMSD 1.538), -5.2 kcal/mol (α-glucosidase, RMSD 2.08), similarity of residues Asn A 570, Asp A 243, Val A 867, high GI absorption (molecular weight 340.41 g/mol, LogP 0.06), and low class I toxicity. In conclusion, the new compound has the potential as a safe oral antidiabetic drug candidate, in vitro/in vivo validation is recommended for further development
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 Nadine Aurelia Hasugian Oktavia Nanda lestari Septian Maulid Wicahyo