Abstract

DOCKING STUDY OF EUCALYPTOL COMPOUNDS FROM MELALEUCA CAJUPUTI POWELL WITH SOME TARGETS RELATED WITH ANTIBACTERIAL ACTIVITY

Danni Ramdhani* and Resmi Mustarichie

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Abstract

Objective: Molecular docking has an important role in the search for new drug compounds. Docking can provide predictive information on the interaction between candidate compounds and the preferred receptor target through the value of binding affinity, and the bonds formed. This study was to determine the mechanism of interaction between eucalyptol compounds from Melaleuca cajuputi Powell against receptors associated with antibacterial activity. This study used 3 target receptors associated with antibacterial activity: Penicillin Binding protein 3 (PBP3), N-myristoyltransferase (NMT), and Cytochrome P450 14 alpha-sterol Demethylase (CYP51). The molecular interactions of eucalyptol were compared with the native ligands at the active site of the receptor. Materials and Methods: Ligand files and target receptors are obtained by downloading at https://pubchem.ncbi.nlm.nih.gov/ and https://www.rcsb.org/. The docking process begins with ligand and receptor preparations using Pyrx software, MgTool, then molecular docking processes and visualization of interactions with AutoDock Vina and Discovery Studio Visualizer. Results: The eucalyptol ligand binding activity score with PBP3 is -5.4 kcal/mol; -4.3 kcal/mol with CYP51, and -4.2 kcal/mol with NMT. Conclusions: The binding activity data from molecular docking concluded that the eucalyptol compound had less dominant antibacterial activity at the three receptors compared to each native ligand.

Keywords: molecular docking, antibacterial, eucalyptol, PBP3, NMT, CYP51.