HerpDock: A GUI-based gateway to HSV-1 molecular docking insights

Area of Science:

• Virology
• Computational Chemistry
• Drug Discovery

Background:

• Herpes Simplex Virus 1 (HSV-1) infects over 60% of the global population.
• Emerging drug-resistant strains and reduced antiviral efficacy necessitate novel therapeutic strategies.
• Computational methods are crucial for identifying new antiviral drug candidates.

Purpose of the Study:

• To develop an accessible computational tool for antiviral drug discovery targeting HSV-1.
• To facilitate molecular docking, virtual screening, and ADME studies for HSV-1 drug development.

Main Methods:

• Development of HerpDock, an open-source Graphical User Interface (GUI) program.
• Integration of optimized structures of HSV-1 and host proteins.
• Implementation of automated molecular docking, high-throughput virtual screening, and ADME analysis.

Main Results:

• HerpDock provides a user-friendly pipeline for comprehensive docking studies.
• The program simplifies complex analyses for researchers lacking bioinformatics expertise.
• It streamlines the identification of potential antiviral compounds against HSV-1.

Conclusions:

• HerpDock offers a valuable, accessible platform for accelerating HSV-1 antiviral drug discovery.
• The tool empowers researchers to conduct advanced computational studies with ease.
• HerpDock addresses the urgent need for novel treatments against HSV-1 infections.