Virtual Screening, ADMET Evaluation, and Molecular Docking Approach in the Discovery of Novel Potential Sweetening Agent

Yuniarta, Tegar Achsendo and Kesuma, Dini and Putra, Purnawan Pontana (2025) Virtual Screening, ADMET Evaluation, and Molecular Docking Approach in the Discovery of Novel Potential Sweetening Agent. Media Pharmaceutica Indonesiana, 7 (2). pp. 124-137. ISSN 2527-6298; e-ISSN 2527-9017

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Abstract

This study presents a comprehensive in silico approach aimed at discovering novel artifi- cial sweetener candidates through an integration of shape-based virtual screening, taste classification, ADMET evaluation, homology modeling, and molecular docking. Using saccharin as a template, com- pounds were screened from a large high-throughput database employing vROCS software, followed by taste prediction via VirtualTaste and Virtuous Sweet/Bitter. Two promising candidates were identified with Compound 1 exhibiting superior binding affinity against a homology-modeled human T1R2-T1R3 receptor, as evidenced by its docking score of –77.81 kcal/mol. ADMET analysis further revealed fa- vorable pharmacokinetic properties for the compounds, suggesting their potential as safer non-caloric sweeteners. The integrative strategy not only streamlines candidate selection but also underlines the utility of molecular modeling in food science. Nevertheless, experimental validation and sensory evalu- ation are needed to confirm these findings and establish the compounds’ efficacy and safety profiles. These promising results encourage further in vitro and in vivo studies.

Item Type:	Article
Uncontrolled Keywords:	ADMET evaluation, artificial sweeteners, molecular docking, taste receptor modeling, virual screening
Subjects:	Q Science > QD Chemistry
Divisions:	Faculty of Pharmacy > Department of Pharmacy
Depositing User:	TEGAR ACHSENDO YUNIARTA
Date Deposited:	05 Jan 2026 07:17
Last Modified:	05 Jan 2026 07:17
URI:	http://repository.ubaya.ac.id/id/eprint/49992

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