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All Journal Jurnal Penelitian Pendidikan Kimia Lantanida Journal SPEKTRA: Jurnal Kajian Pendidikan Sains Jurnal Penelitian Pendidikan IPA (JPPIPA) Martabe : Jurnal Pengabdian Kepada Masyarakat Acta Chimica Asiana Jurnal Pengabdian West Science Jurnal Sains dan Kesehatan Jurnal Pendidikan MIPA
Andi Suharman, Andi
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Agriculture, Biological Sciences & Forestry Arts Humanities Astronomy Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Decision Sciences, Operations Research & Management Education Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology Physics Public Health Social Sciences

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Screening Virtual Senyawa Turunan Azo-Asetohidrazida sebagai Inhibitor Potensial Alfa-Glukosidase Zulqurnain, Muhammad; Fikriya, Sakti Hidayati; Suharman, Andi; Dienna, Annisha Noor; Wati, First Ambar
Acta Chimica Asiana Vol. 8 No. 2 (2025)
Publisher : The Indonesian Chemical Society, Chapter Nusa Tenggara and The University of Mataram

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29303/aca.v8i2.263

Abstract

Type 2 diabetes mellitus is a progressive metabolic disorder marked by persistent hyperglycemia resulting from insulin resistance, insufficient insulin secretion, or a combination of both conditions. A potential therapeutic target for treating this illness is the suppression of the alpha-glucosidase enzyme, which is a key regulator of postprandial glucose absorption and carbohydrate metabolism. This work conducted a thorough in silico analysis to evaluate the efficacy of three synthesised azo-acetohydrazide derivatives (designated compounds C, D, and E) as alpha-glucosidase inhibitors. Pharmacokinetic properties and drug-likeness characteristics were evaluated using the SwissADME platform, while molecular docking simulations were conducted with AutoDockTools against the alpha-glucosidase enzyme structure sourced from the Protein Data Bank (PDB ID: 3W37), utilising acarbose as a reference inhibitor. All three compounds adhered to essential drug-likeness criteria, including those established by Lipinski, Veber, and Ghose, and exhibited advantageous physicochemical characteristics, such as appropriate molecular weight, lipophilicity, topological polar surface area, and aqueous solubility. The compounds were anticipated to have significant gastrointestinal absorption and had no ability to penetrate the blood-brain barrier, suggesting a minimal risk of central nervous system damage. Compound E demonstrated the highest binding affinity among the compounds, with a docking score of –7.80 kcal/mol, and formed multiple stabilising interactions within the enzyme's active region, such as hydrogen bonds, hydrophobic contacts, and electrostatic interactions. This study's novelty is the computational discovery of azo-acetohydrazide scaffolds as inadequately investigated chemical entities with potential antidiabetic properties. These findings establish a theoretical basis for continued development and substantiate future endeavours in the synthesis and experimental validation of these molecules. This study validates the efficacy of structure-based drug design in discovering novel alpha glucosidase inhibitors and identifies compound E as a good candidate for further in vitro and in vivo research in type 2 diabetes treatment.
Co-Authors A. Rachman Ibrahim, A. Rachman Ad’hiya, Eka D Desi, D Diah Kartika Sari Dienna, Annisha Noor Effendi Nawawi, Effendi Eka Ad’hiya Fakhili Gulo Fikriya, Sakti Hidayati Hadeli L, M Hadeli, Muhammad Haryani, Maefa Eka Karolin, Cindi KARTIKA SARI, DIAH L., Muhammad Hadeli M. Hadeli, M. Mulyono, Budi Rachman Ibrahim, Abdul Rananda Vinsiah, Rananda Safitri, Dinda Sanjaya Sanjaya sanjaya Silaen, Siska Simbolon, Anita H. Sofia Sofia Sofia, Sofia Sukaryawan, Made syarani, meylina Tatang Suhery, Tatang W, K Anom Wati, First Ambar Zulqurnain, Muhammad