In-Silico ADMETox Profiling of Quercetin Derivatives

Titin Sulastri; Marvel Reuben Suwitono

doi:10.35974/isc.v11i6.3709

Authors

Titin Sulastri
Marvel Reuben Suwitono

https://doi.org/10.35974/isc.v11i6.3709

Keywords:

quercetin, ADMETox, similarity, computational docking

Abstract

Quercetin, a flavonoid with known pharmacological properties, has garnered significant attention for its potential therapeutic applications. To explore its derivatives for drug development, this study conducted an in-silico ADMETox (Absorption, Distribution, Metabolism, Excretion, and Toxicity) profiling. A diverse set of Quercetin derivatives was obtained from computational analysis using SwissSimilarity tools. We have fishing as much as 400 structures, which are restricted to 20 structure which having similarity higher than 90%. Key ADMETox properties, including solubility, permeability, CYP450 inhibition, and toxicity, were predicted. The results revealed that structural modifications in Quercetin derivatives significantly influenced their ADMETox profiles. Specific structural features were identified that correlated with improved or worsened properties. These findings provide valuable insights for the rational design of Quercetin derivatives with optimized pharmacokinetic and safety profiles, paving the way for their potential development as therapeutic agents.

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