چکیده

Coronavirus disease-2019 (COVID-19) is a global health emergency and the matter of serious concern, which has been declared a pandemic by WHO. For tackling COVID-19, researchers from around the world are swiftly working on designing and identifying inhibitors against all possible viral key protein targets. One of the attractive drug targets is spike protein of SARS-CoV-2 which plays the main role in entering the virus to the host cell through angiotensin-converting-enzyme 2 (ACE2) receptors. To date, the various genetic mutations have led to multiple variants of concern (VOCs) and variants of interest (VOIs) in worldwide circulation. In this study, we used in-silico approaches (molecular docking, molecular dynamics simulation and MM-PBSA calculations) to investigate inhibitory activity of moxifloxacin and ciprofloxacin against delta and lambda variants of SARS-CoV-2-RBD. These compounds are commercially fluoroquinolones applied to combat the bacterial infections. Structural (root mean square deviation and radius of gyration) and thermodynamics analysis (binding free energy) showed that the effect of moxifloxacin in the stability of both of delta and lambda variants of SARS-CoV-2-RBD is more than that of ciprofloxacin. Also, MM-PBSA analysis indicated that the affinity of moxifloxacin to both of delta and lambda variants of SARS-CoV-2-RBD is more than that of ciprofloxacin.

کليدواژه ها

COVID-19, SARSCoV-2, Spike Protein, MD Simulation, Moxifloxacin, Ciprofloxacin.

کد مقاله / لینک ثابت به این مقاله

برای لینک دهی به این مقاله، می توانید از لینک زیر استفاده نمایید. این لینک همیشه ثابت است :

نحوه استناد به مقاله

در صورتی که می خواهید در اثر پژوهشی خود به این مقاله ارجاع دهید، به سادگی می توانید از عبارت زیر در بخش منابع و مراجع استفاده نمایید:
لیلا کرمی , 1400 , بررسی محاسباتی بعضی از فلوروکینولون ها بر علیه گونه های SARS-CoV-2 کووید-19 , نخستین همایش بین المللی و سومین همایش ملی ریاضیات زیستی