01
Ligand Screening
Compiled and assessed 125 natural compounds for drug-likeness and toxicity.
BiotechnologyMolecular Docking
BSc. Biotechnology Research Project · 2020
Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology
Hanoi, Vietnam
Molecular Docking of Cannabis sativa Compounds for Potential Antimalarial Activity
Molecular Docking · Drug Discovery · Bioinformatics · Pharmacology
Project Overview
A computational drug discovery project screening natural compounds from Cannabis sativa for potential antimalarial activity. The study combined drug-likeness assessment, toxicity prediction, protein preparation, and molecular docking.
Role
Molecular Docking Researcher
Context
BSc. Biotechnology Group Project · 2020
Collaboration
Tuan Kiet Ngo
Areas
Computational Biology · Drug Discovery · Bioinformatics
Tools & Technologies
AutoDock · AutoDock Vina · PyMOL · Chimera · Lipinski Screening · Toxicity Prediction
My Contribution
02
Protein Preparation
Prepared the pfDHFR-TS target and validated the docking protocol.
03
Molecular Docking
Ran docking simulations and analysed key ligand-protein interactions.
Screening Outcome
125 compounds screened · 62 passed initial assessment · 10 potential candidates identified
Key Findings
The screening identified ten compounds with promising binding interactions at the pfDHFR-TS active site, providing candidates for further experimental validation.
Publication
This project contributed to a peer-reviewed publication on the molecular docking of natural compounds for potential antimalarial activity.
View Publication