Predicting toxicity and conducting molecular docking analysis of compounds from unripe kayu banana fruit (Musa paradisiaca L. var. Kayu) against 3mzd and 2q85 proteins in Escherichia coli for antibacterial activity
DOI:
https://doi.org/10.46542/pe.2024.243.329335Keywords:
2Q85, 3MZD, Antibacterial, Kayu banana, Musa paradisiacaAbstract
Background: Protein 3MZD and 2Q85 are proteins that play a role in the biosynthesis of bacterial cell walls because they participate in the formation stage of peptidoglycan which is an important component of the bacterial cell wall. The purpose of this study was to characterize the bioactive compounds as antibacterial agents using a docking molecule approach and conduct preliminary screening for the discovery of alternative drugs, as well as to determine the safety of those alternative drugs with toxicity predictions.
Method: The potency of bioactive compounds was analyzed using PLANT, the Online Protox II web server, and related programs used to assess the bioactivity of these compounds. The comparison drug ligand used is chloramphenicol.
Results: The binding energy (ΔG) of ligand 9 was lower than natural ligands, reference ligands, control ligands, and other ligands. Furthermore, the predicted toxicity of this compound is in the category of toxicity of class 5.
Conclusion: Unripe banana extract has been predicted to have potential as a drug against bacteria based on molecular docking studies.
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