In Silico Identification of Potential Clovibactin-like Antibiotics Binding to Unique Cell Wall Precursors in Diverse Gram-Positive Bacterial Strains DOI Open Access

Olimpo Sierra-Hernandez,

Oscar Saurith-Coronell,

Juan David Rodríguez Macías

и другие.

International Journal of Molecular Sciences, Год журнала: 2025, Номер 26(4), С. 1724 - 1724

Опубликована: Фев. 18, 2025

The rise in multidrug-resistant bacteria highlights the critical need for novel antibiotics. This study explores clovibactin-like compounds as potential therapeutic agents targeting lipid II, a crucial component bacterial cell wall synthesis, using silico techniques. A total of 2624 clovibactin analogs were sourced from PubChem database and screened ProTox 3.0 software based on their ADME-Tox properties, prioritizing candidates with favorable pharmacokinetic profiles minimal toxicity. Molecular docking protocols then employed to assess binding interactions selected II. Our analysis identified Compound 22 particularly promising candidate, exhibiting strong affinity, stable complex formation, high selectivity target. Binding energy analysis, conducted via molecular dynamics simulations, revealed highly negative value -25.50 kcal/mol 22, surpassing that underscoring its efficacy. In addition, was prioritized due exceptional affinity II suggesting lower likelihood adverse effects. These characteristics position candidate further pharmacological development. While our computational results are encouraging, experimental validation is essential confirm efficacy safety these compounds. not only advances understanding but also contributes ongoing efforts combat antimicrobial resistance through innovative antibiotic

Язык: Английский

In Silico Identification of Potential Clovibactin-like Antibiotics Binding to Unique Cell Wall Precursors in Diverse Gram-Positive Bacterial Strains DOI Open Access

Olimpo Sierra-Hernandez,

Oscar Saurith-Coronell,

Juan David Rodríguez Macías

и другие.

International Journal of Molecular Sciences, Год журнала: 2025, Номер 26(4), С. 1724 - 1724

Опубликована: Фев. 18, 2025

The rise in multidrug-resistant bacteria highlights the critical need for novel antibiotics. This study explores clovibactin-like compounds as potential therapeutic agents targeting lipid II, a crucial component bacterial cell wall synthesis, using silico techniques. A total of 2624 clovibactin analogs were sourced from PubChem database and screened ProTox 3.0 software based on their ADME-Tox properties, prioritizing candidates with favorable pharmacokinetic profiles minimal toxicity. Molecular docking protocols then employed to assess binding interactions selected II. Our analysis identified Compound 22 particularly promising candidate, exhibiting strong affinity, stable complex formation, high selectivity target. Binding energy analysis, conducted via molecular dynamics simulations, revealed highly negative value -25.50 kcal/mol 22, surpassing that underscoring its efficacy. In addition, was prioritized due exceptional affinity II suggesting lower likelihood adverse effects. These characteristics position candidate further pharmacological development. While our computational results are encouraging, experimental validation is essential confirm efficacy safety these compounds. not only advances understanding but also contributes ongoing efforts combat antimicrobial resistance through innovative antibiotic

Язык: Английский

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