Molecular Docking Investigation and Pharmacokinetic Properties Prediction of Some Benzimidazole Analogues as Dihydropteroate Synthase (DHPS) Inhibitors

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Abstract Recent research has established the classification of benzimidazole as a privileged structure owing to its strong binding affinity to protein receptors and diverse enzymes. Extensive investigations have consistently shown the antimicrobial potential of benzimidazole derivatives against a wide range of microbial strains. In order to gain a deeper understanding of the relationship between structural modifications and the antibacterial effectiveness of sulfonamide compounds, we have developed targeted derivatives with subtle alterations in the aromatic ring of sulfonamides and the substituent groups. Furthermore, we present the results of molecular docking analyses, ADMET properties, and drug-likeness assessment to evaluate the potential of these compounds to interact with dihydropteroate synthase, a key enzyme involved in bacterial growth. The compounds exhibited a favourable binding affinity, ranging from 7.1 to 7.9 kcal/mol, which surpasses that of the standard drugs sulfamethazine and sulfamethoxazole, with binding affinities of 5.9 and 6.1 kcal/mol, respectively. Furthermore, these compounds demonstrated good oral bioavailability and exhibited favourable drug-like properties.

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