МОЛЕКУЛЯРНИЙ ДОКІНГ БІОІЗОСТЕРІВ ТОСУФЛОКСАЦИНУ ДО БАКТЕРІАЛЬНИХ ТОПОІЗОМЕРАЗ
Ключові слова:
molecular docking, tosufloxacin, bioisosteres, topoisomerase IIАнотація
The molecular docking of 15 tosufloxacin bioisosteres into topoisomerase IV (4KOE) and DNA gyrase (9GGQ) binding sites was performed. The thermodynamic stability of ternary complexes was verified based on binding free energy and metal coordination. Significant affinity was confirmed for the 4KOE target, while steric hindrances in 9GGQ led to ligand displacement. The B4, A1, A11 series candidates were identified as the most promising leaders for further studies.
Посилання
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