Дикетоны природного происхождения как потенциальные ковалентные лиганды белков SARS-CoV-2: исследование in silico методом докинга

Компьютерный докинг, проведенный с использованием программы Autodock Vina, позволил выявить потенциал нескольких α- и β-дикетонов растений и других природных объектов в качестве ковалентных лигандов ряда белков коронавируса SARS-CoV-2 – возбудителя COVID-19. Выявлено, что энергией связывания (docking score, Ebind, ккал/мол) менее –7,5 с колоколизацией карбонильных групп на расстоянии не более 0,4 нм от атомов азота боковой цепи остатков аргинина белков коронавируса. β-Дикетоны 6-гингердион (код структуры по базе данных Pubchem CID162952), 8-гингердион (CID14440537), тетрагидрокуркумин (CID124072), а также α-дикетон валлитаксан E (CID132967478) обладали такими свойствами. Выявленные in silico взаимодействия указывают на возможность обнаружения их в эксперименте и исследования этих веществ или содержащих их природных материалов как средств борьбы с короновирусной инфекцией.

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