(±)-GOSSYPOLNING CDK2 VA SARS-COV-2 MPRO OQSILLARI BILAN KOMPLEKSLARINING MOLEKULYAR DINAMIK TADQIQOTLARI
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Ushbu tadqiqotda (±)-gossipol (Gp) va ikkita biologik muhim nishon oqsillar: SARS-CoV-2 asosiy proteazasi (Mpro) va siklinga bogʻliq kinaza 2 (CDK2) oʻrtasidagi oʻzaro ta’sirlar molekulyar doking va molekulyar dinamika usullarida oʻrganildi. Molekulyar doking orqali ikkala izomerning ham qariyb bir xil saytga bogʻlangan komplekslari MD simulyatsiyalari uchun tanlandi. MD natijalari PGp va MGp nishon oqsillari bilan barqaror komplekslarni hosil qilganligi simulyatsiyalar davomida aniqlandi. Bundan tashqari, MM(PB/GB)SA erkin energiya hisoblashlari ikkala izomerning ham nishon oqsillariga bogʻlanish energiyalari deyarli bir xil ekanligini koʻrsatdi
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