Існують численні інгібітори бактеріального FtsZ білка, біологічна активність яких доведена біохімічно, проте цільові сайти ліганд-білкової взаємодії для біль-шості з них залишаються невідомими. Це ускладнює подальший комбінаторний дизайн і у актуальному дослідженні нами представлено результати пошуку ефекторів сайтів зв’язування 4-гідроксікумарину (BP1 і BP2). Представлені дані ґрунтуються на результатах фармакофорного скринінгу, хемоінформаційної кластеризації, молекулярному докінгу, симуляціях молекулярної динаміки, методах штучного інтелекту, тощо. Цільовою групою була об’єднана бібліотека з 379 речовин, яка сформована за результатами ревізії структурної бази даних RCSB Protein Data Bank і речовин з бази даних ChEMBL, для яких біохімічно доведена взаємодія з FtsZ. За результатами комплексного дослідження відібрано 39 сполук, з яких 28 ідентифіковані як ефектори сайтів BP1 і BP2, а ще 11 як специфічні ефектори сайту BP2, розташованого у суперкишені BP2/IDC.
Ключові слова: FtsZ, BP1, BP2, кумарини, ліганд-білкова взаємодія, хемоінформатика, фармакофорний пошук, молекулярний докінг, штучний інтелект
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