[Virtual screening for components in Chicory combined with CNT2 target based on molecular docking].

Area of Science:

• Pharmacology
• Computational Chemistry
• Natural Products

Background:

• Chicory (Cichorium intybus) is a plant with a history of medicinal use.
• Concentrative nucleoside transporter 2 (CNT2) plays a role in nucleoside and uric acid transport.
• Understanding natural compound interactions with transporters is crucial for drug discovery.

Purpose of the Study:

• To virtually screen chicory compounds for binding to human CNT2 (hCNT2).
• To identify potential natural inhibitors of CNT2 from chicory.
• To explore chicory as a source for compounds that may reduce uric acid levels.

Main Methods:

• Homology modeling was used to generate a 3D structure of hCNT2.
• Molecular docking simulations were performed using Vina software.
• Chicory compounds were screened against the hCNT2 model.

Main Results:

• Twenty-three chicory compounds exhibited higher docking scores than the known CNT2 inhibitor 7,8,3'-trihydroxyflavone.
• Ten top-scoring chicory compounds were identified as potentially significant in reducing uric acid levels.
• The study suggests CNT2 as a potential molecular target for chicory's effects.

Conclusions:

• Chicory compounds show promise as CNT2 inhibitors.
• Further experimental validation is required to confirm the bioactivity of these compounds.
• Chicory may reduce uric acid absorption by targeting CNT2 in the intestinal tract.