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Thalib, Amir
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Biochemistry, Genetics & Molecular Biology Medicine & Pharmacology Public Health

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In Silico Analysis of Ocimum Basilicum Flavonoids as Natural Antihypertensive Agent on Angiotensin II Type-1 Receptor (AT1R) Thalib, Amir; Damayanti, Irma Putri
Biology, Medicine, & Natural Product Chemistry Vol 14, No 1 (2025)
Publisher : Sunan Kalijaga State Islamic University & Society for Indonesian Biodiversity

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14421/biomedich.2025.141.275-282

Abstract

Despite the efficacy of antihypertensive medications like ARBs, their adverse effects frequently result in suboptimal adherence. This study investigates the efficacy of flavonoids obtained from herbal sources as natural substitutes for traditional antihypertensive therapies. This study employed in silico molecular docking to examine the binding affinity of flavonoids to the angiotensin II type-1 receptor (AT1R) in comparison to standard angiotensin receptor blockers (ARBs), namely Eprosartan, Azilsartan, Irbesartan, Telmisartan, Valsartan, Losartan, Olmesartan, and Candesartan. Docking analysis indicated that the flavonoids exhibited a favorable binding affinity of -8.8 kcal/mol for AT1R. Moreover, ADME and toxicity assessments indicated that flavonoids exhibit advantageous pharmacokinetics and minimal toxicity, with no significant adverse interactions anticipated with primary metabolic enzymes. The structural validation, encompassing Ramachandran plots and ERRAT analysis, affirmed the reliability of the modeled AT1R protein, achieving a quality score of 97.13%. This study concludes that flavonoids derived from Ocimum basilicum exhibit significant potential as natural antihypertensive agents. These findings may facilitate the development of plant-based therapies with minimal adverse effects, enhance treatment adherence, and improve the pharmacological options for managing hypertension.
4-Hydroxyisoleucine as a Natural DPP-4 Inhibitor for Diabetes Thalib, Amir; Damayanti, Irma Putri
Biology, Medicine, & Natural Product Chemistry Vol 14, No 1 (2025)
Publisher : Sunan Kalijaga State Islamic University & Society for Indonesian Biodiversity

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14421/biomedich.2025.141.409-415

Abstract

Research on 4-hydroxyisoleucine, a natural compound found in several plant sources, shows potential as an antidiabetic agent through inhibiting the DPP-4 (dipeptidyl peptidase-4) enzyme. This study evaluates the pharmacokinetic potential and toxicity profile of 4-hydroxyisoleucine as a therapeutic agent. ADME (Absorption, Distribution, Metabolism, Excretion) analysis indicates that this compound has good gastrointestinal absorption, moderate water solubility, and limited penetration across the blood-brain barrier, which reduces the risk of central nervous system side effects. The toxicity profile of 4-hydroxyisoleucine reveals low hepatotoxicity, with no indications of mutagenicity or carcinogenicity. The LD50 value greater than 2000 mg/kg places this compound in Toxicity Class 5, indicating low toxicity. Based on in silico evaluation results, 4-hydroxyisoleucine has potential as an effective natural DPP-4 inhibitor, with stable binding mechanisms, even though its binding affinity is lower than  synthetic inhibitors. With favorable pharmacokinetic properties and a beneficial safety profile, 4-hydroxyisoleucine has the potential to be developed as a natural therapeutic agent for diabetes management.
Co-Authors Damayanti, Irma Putri