Определение ингибиторов основной протеазы SARS-CoV-2 в следовых количествах компонентов алжирских растительных лекарственных средств с использованием методов in silico

С древних времен эфирные масла считались источником биологически активных соединений. Было доказано, что некоторые из них обладают противовирусной активностью в отношении различных штаммов вирусов, в том числе SARS-CoV-2.

Целью данного исследования стал поиск соединений среди второстепенных компонентов, выделенных из различных ароматических и лекарственных растений, которые могут обладать возможной противовирусной активностью против COVID-19 путем молекулярного докинга в активном центре основной протеазы SARS-CoV-2.

Материалы и методы. Авторами исследованы 66 соединений, содержащихся в следовых количествах в составе эфирных масел. Соединения получены из 9 лекарственных растений, произрастающих на территории Алжира. Исследуемые соединения были включены в активный центр основной протеазы SARS-CoV-2 в качестве возможных ингибиторов SARS-CoV-2.

Результаты. Полученные результаты показывают, что только чембрен представляет собой структуру с наилучшей аффинностью в сайте связывания фермента с показателем биодоступности, равным 0,55, что подтверждает отсутствие нарушений правила Липински. Однако прогнозируется, что соединение не будет обладать биодоступностью при пероральном приёме, в связи с избыточной липофильностью (липофильность: Log P_o/w (XLOGP3)=6,04>+5,0) и низкой полярностью (полярность: TPSA=0.00Ų<20 Ų). Также следует отметить, что чембрен не всасывается, не проникает в мозг и не подвергается активному оттоку из ЦНС или в просвет ЖКТ.

Заключение. Представленные результаты заслуживают более подробного описания, подтверждения, либо аннулирования с целью более эффективного и рационального использования.

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