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Ade Arsianti
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arsi_ade2002@yahoo.com
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ijmcb@ui.ac.id
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INDONESIA
Indonesian Journal of Medical Chemistry and Bioinformatics
Published by Universitas Indonesia
ISSN : -     EISSN : 29633818     DOI : https://doi.org/10.7454/ijmcb
Core Subject : Science,
Chemistry Computer Science & IT
The Indonesian Journal of Medical Chemistry and Bioinformatics (IJMCB) provides a forum for disseminating information on both the theory and the application of in silico, in vitro, and in vivo methods in the analysis and design of molecules, phytochemistry, medicinal chemistry and bioinformatics. Indonesian Journal of Medical Chemistry and Bioinformatics was published by Department of Medical Chemistry, Faculty of Medicine, Universitas Indonesia. This peer-reviewed academic open access journal has its first publish in in August 2022 and formerly publish every March and August. The scope of the journal encompasses papers which report new and original research and applications in the following areas: 1. Phytochemical and Medicinal chemistry (identification of targets, design, synthesis and evaluation of biological target) 2. Bioinformatics (genomic profiling, mutation analysis) 3. Molecular modeling (pharmacophore, molecular docking, molecular dynamic simulation) 4. Protein Modeling 5. Network Pharmacology and protein-protein interaction 6. Genomic 7. Metagenomics
Arjuna Subject : Kedokteran - Kedokteran (Lain-Lain)
Articles 41 Documents
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In Silico Molecular Docking Study Of Antidiabetic Bioactive Compounds From Brotowali (Tinospora cordifolia) Targeting GLUT4 In Type II Diabetes Mellitus Tarigan, Gita Euaggelion; Dwira, Surya
Indonesian Journal of Medical Chemistry and Bioinformatics Vol. 4, No. 2
Publisher : UI Scholars Hub

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Abstract

Type 2 diabetes mellitus (T2DM) is a global metabolic disorder characterized by insulin resistance and impaired glucose uptake. Despite the availability of pharmacological therapies, limitations such as adverse effects and high costs highlight the need for alternative therapeutic candidates. Tinospora cordifolia has been widely reported to contain bioactive compounds with antidiabetic potential; however, comparative evaluation of their interaction with glucose transporter type 4 (GLUT4) remains limited. This study aimed to identify the most promising bioactive compounds from Tinospora cordifolia targeting GLUT4 using an in silico molecular docking approach, followed by pharmacokinetic and toxicity (ADMET) prediction. Molecular docking was performed using Molegro Virtual Docker with GLUT4 (PDB ID: 7WSM), and six ligands retrieved from the PubChem database. Model validation was conducted using redocking with RMSD < 2 Å. The results demonstrated that hesperetin 7-rhamnoglucoside, verbascoside, and cyanidin 3-O-sambubiosyl 5-O-glucoside exhibited stronger binding affinities than the native ligand, with rerank scores of −137.228, −132.756, and −131.726 kJ/mol, respectively. These compounds formed stable hydrogen bonds with key residues, including Asn176, Gln298/Gln299, and Trp404/Trp428. ADMET analysis indicated that hesperetin 7-rhamnoglucoside and verbascoside possessed more favorable pharmacokinetic profiles with relatively low toxicity risks. In conclusion, hesperetin 7-rhamnoglucoside and verbascoside are identified as the most promising candidates for GLUT4-targeted antidiabetic therapy. These findings provide a computational basis for further experimental validation in the development of novel antidiabetic agents.

Page 5 of 5 | Total Record : 41

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