Abstract
The inhibiting effect of chloroquine compounds (ChCs) on the SARS-CoV-2 virus represents a highly debated form of study owing to the emerging proposals of mechanistic implications for exploring the mode of action of ChCs on the virus. Keeping in view the emerging significance of chloroquine derivatives, the present study was performed to screen one hundred and ninety known chloroquine derivatives for their interaction with several SARS-CoV-2 target proteins by molecular docking and molecular dynamics simulations to obtain an in-depth understanding of the potential hits of these compounds against SARS-CoV-2. A total of 190 molecules from the chloroquine family were screened for the identification of potential new inhibitors of the three therapeutic target proteins of SARS-CoV-2, namely Mpro (master protease), PLpro (papain-like protease) and SGp-RBD (spike glycoprotein receptor binding domain). The ChCs bound to SARS-COV-2 Mpro, PLpro, and SGp-RBD were generated by molecular docking and molecular dynamics simulations. Herein, a comparative analysis of chloroquine family products and a well-known drug against SARS-CoV-2, called Remdesivir, has also been presented. This investigation is intended to study the mechanism of interaction between ChCs and the SARS-CoV-2 virus and explore the unprecedented areas associated with the inhibitory activity of ChCs against this virus.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
