Биоинформатическое изучение селективного ингибитора из Garcinia mangostana L. Борьба с ВИЧ‑1-инфекцией

ВИЧ имеет клетку-хозяина, Т‑клеточные лимфоциты с рецепторами CD4+. Препараты против ВИЧ обладают ингибирующей активностью в отношении протеазы ВИЧ‑1, создавая химические связи, такие как водородные и гидрофобные. Однако в некоторых случаях наблюдаются долгосрочные побочные эффекты, которые могут быть вредными от использования синтетических антиретровирусных препаратов. Это требует новых инноваций для создания лекарств на основе природных ресурсов или альтернативной медицины для лечения этих случаев. Также утверждается, что лекарства на натуральной основе уменьшают возникающие побочные эффекты. Garcinia mangostana L. или королева фруктов широко распространена в Юго-Восточной Азии, многие части этого растения, например плоды, используются в традиционной медицине. Исследования in vitro и in vivo показывают, что соединения мангустина из Garcinia mangostana  L. могут быть кандидатами на противовирусные препараты. Garcinia mangostana  L. содержит основные химические соединения гарциниаксантона, гарцинона А  и  мангостина. В  этом исследовании используются соединения гарциниаксантона, гарцинона А  и  мангустина для выявления молекулярного механизма противовирусной активности Garcinia mangostana  L. посредством ингибирования протеазы ВИЧ‑1 с  помощью биоинформатического подхода. Методы in silico, используемые в этом исследовании, включают подобие лекарствам, молекулярный докинг, взаимодействия, визуализацию и динамическое моделирование. Гарциниаксантон B, гарцинон B и бета-мангостин из Garcinia mangostana  L. потенциально могут использоваться в  качестве антиретровирусных средств для лечения инфекции ВИЧ‑1. Предполагается, что эти три соединения ингибируют протеазную активность ВИЧ‑1 с  более отрицательным показателем аффинности связывания, образуют молекулярные комплексы лиганд-белок с  вандерваальсовыми, водородными, пи/алкил/анионными/сигма-связями, образуют стабильные связи и подобные лекарствам молекулы.

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