Diverse Ligands for Mycobacterial CYP124 Identified from Plant and Marine Compounds

Key Points

• This research aims to identify diverse ligands for the enzyme CYP124 from mycobacteria using molecular docking techniques.
• Molecular docking of compounds into the CYP124 active site using Flare 10.0.1 and Molecular Operating Environment (MOE).
• Utilization of .pdb files to define the structures of ligand-enzyme complexes.
• Molecular dynamics simulations to explore interactions of CYP124 with specific ligands like HD-4 and 15β-octaol.
• Multiple ligands were identified with significant binding affinity to CYP124.
• The interaction of CYP124 with HD-4 and 15β-octaol was characterized, showing favorable dynamics.
• The findings suggest potential leads for developing new therapeutic agents targeting mycobacterial infections.