Molecular Dynamics and QSAR Screening of Natural Compounds for Dengue Antivirals
Develop an advanced computational pipeline to screen natural antivirals against dengue virus. Combine molecular dynamics with QSAR modelling to identify top candidates for experimental validation, helping accelerate antiviral drug discovery.
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Project Description
Project Overview
The project focuses on developing an in-silico pipeline to prioritise natural compounds targeting dengue virus. Using molecular dynamics (MD) and QSAR modelling, curated libraries of plant-derived and pharmacopeial compounds will be docked and evaluated for binding stability and free energy against dengue and host targets.
What You Will Do
You will standardise and dock compound libraries, perform molecular dynamics simulations assessing stability factors like RMSD/RMSF and hydrogen bonds, and calculate binding free energies. Using these MD features and chemical descriptors, you will train QSAR models to predict antiviral activity, followed by drug-likeness and ADMET filtering, leading to a ranked list of candidates for wet-lab validation.
Expected Outcomes
Deliverables include curated compound libraries, reproducible computational code, reliable QSAR predictive models, and a mini-panel of prioritised natural compounds ready for experimental validation.
Why This Matters
Dengue is a global health concern with limited treatment options. This project integrates bioinformatics, molecular virology, and natural product research to discover novel antiviral compounds, potentially accelerating drug discovery and contributing to public health efforts against dengue.
Entry Requirements
How to Apply
Eligibility
Supervisor Profile
Dr. Kooi Yeong Khaw is a researcher at Monash University Malaysia specializing in medicinal chemistry, natural products, pharmaceutical analysis, bioinformatics, and neuroscience. He leads projects integrating computational and experimental approaches to develop natural compound-based therapeutics, with a focus on antiviral and neurodegenerative disease targets. He has published extensively on molecular docking and drug discovery from natural sources.