Discovering Potential Compounds for Venous Disease Treatment through Virtual Screening and Network Pharmacology...

Area of Science:

• Pharmacology and Computational Chemistry
• Venous Disease Research

Background:

• Peripheral venous hypertension is a key feature of venous disease (VD), causing lower limb edema.
• Current phlebotonic drugs offer limited efficacy in reducing edema and improving quality of life.

Purpose of the Study:

• To identify novel molecules with therapeutic potential for venous disease using virtual screening.
• To evaluate the efficacy of identified compounds in an experimental model.

Main Methods:

• Virtual screening of over 41,000 compounds from multiple databases.
• Utilized computational tools (rcdk, chemminer, Cytoscape) for fingerprint analysis and target identification.
• Focused on compounds interacting with the VD network and possessing multi-target capacity.

Main Results:

• Identified 18 potential candidate molecules from 84 interacting with the VD network.
• Berberine was selected for experimental evaluation due to its affordability and existing literature support.
• Experimental results confirmed berberine's activity in an acute venous hypertension model.

Conclusions:

• Virtual screening is an effective method for discovering potential therapeutic agents for venous disease.
• Berberine demonstrates therapeutic potential for managing venous hypertension.
• Further investigation into berberine and other identified compounds is warranted for VD treatment.