28th Congress of SCTM

COMPUTER-AIDED DESIGN, ADMET PREDICTION, AND TOXICITY ASSESSMENT OF NOVEL SYNTHETIC FLAVANONES

Not scheduled

10m

Metropol Lake Resort

E-poster Organic chemistry, biochemistry and pharmaceutical chemistry

Speaker

Maja Sencheva Petrevska (Institute of Organic Technology, Faculty of Technology and Metallurgy, Ss. Cyril and Methodius University in Skopje, Skopje, North Macedonia)

Description

This study presents a two-step in silico strategy for the rational design of flavanone derivatives with improved antioxidant activity and favorable pharmacokinetic properties.1 Experimental vitamin C equivalent antioxidant capacity (VCEAC) data for flavanones were used to develop QSAR models based on ChemSketch descriptors. The models showed excellent statistical performance, with R² values exceeding 0.99 and low prediction errors, confirming their suitability for antioxidant activity prediction.2 The results indicate that antioxidant activity is influenced by electronic, structural, and physicochemical properties, including polarity, molecular size, and hydroxyl substitution.3
A ChemSketch-based QSAR model was further evaluated of in silico design of six new flavanone derivatives. The designed compounds were assessed based on predicted antioxidant activity, Lipinski drug-likeness parameters, and GUSAR toxicity profiles. Increasing hydroxyl substitution significantly enhanced predicted antioxidant capacity, showing a strong linear relationship with VCEAC (R² = 0.9995).
The most promising derivative was identified based on the combined evaluation of antioxidant potency, predicted safety, and drug-like properties. Overall, the findings show the potential of integrated QSAR-guided in silico design for developing new flavanone-based antioxidant candidates.