In Silico Approach for Identifying Potent Natural Peptide Deformylase Inhibitors to Combat Antibacterial Resistance

Amer Al Ali

Abstract


Background: Antibiotic resistance is a major worldwide health problem, caused by the emergence and spread of multidrug-resistant bacteria. Peptide deformylase (PDf) is crucial for many pathogenic microbes but is not required for cytoplasmic protein synthesis in eukaryotes, making it an attractive target for novel antibacterial agents.

Methods: This study computationally screened the ZINC database natural compounds against the PDf using the PyRx 0.8. The SwissADME and ADMET AI web tools were utilized to evaluate the physicochemical and ADMET characteristics of the five selected compounds.

Results: The compounds ZINC1412, ZINC517261, ZINC621853, ZINC777954, and ZINC898952 were found to be higher-affinity binders than the positive control, interacting with critical PDf residues. Furthermore, the physicochemical and drug-like properties of these compounds demonstrated that they possess a range of safe and acceptable parameters. The ADMET properties of these compounds showed that they are within an acceptable range.

Conclusion: These compounds (ZINC1412, ZINC517261, ZINC621853, ZINC777954, and ZINC898952) can be used as PDf inhibitors against MDR bacteria after experimental validation.

Keywords:  Antibiotic resistance, peptide deformylase, natural compound, drug-like 


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References


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DOI: http://dx.doi.org/10.62940/als.v12i1.3434

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