Drug Design and Molecular Docking by using computation Tools

Unlock the world of computer drug discovery with this introductory course! Perfect for science students, this course provides a solid foundation in molecular docking, a crucial technique for understanding how molecules interact.

What is Molecular Docking?

At its core, molecular docking predicts the optimal binding pose of two molecules – often a ligand (like a drug candidate) and a protein target. This is essential for ligand-based computer-aided drug design (CADD), a powerful approach to identify potential drug molecules.

What You'll Learn:

• Molecular Docking Fundamentals: Start with the basics of molecular docking and its role in modern drug development.
• Setting Up Your Environment: Learn to install a molecular docking environment, specifically focusing on a user-friendly option easier than AutoDock.
• Data Acquisition: Master the process of retrieving ligands from bioinformatics databases and obtaining protein sequences from the Protein Data Bank (PDB).
• Docking Simulations: Perform both 2D and 3D molecular docking simulations to analyze molecule interactions.
• Real-World Application: Explore a practical case study involving lutein, a naturally occurring compound found in papaya, and its potential as a drug agent against protein resistance. We'll examine how molecular docking can be used to investigate antiviral, antifungal, antinematode, and antiparasitic drug candidates.

Course Highlights:

• Beginner-friendly introduction to computer drug discovery applications.
• Practical experience with molecular docking techniques.
• Foundation for further study using MOE software and lab validation.
• Understand how molecular docking is used by the pharmaceutical industry to discover new drugs.