Modified intelligent magnetic nanoparticles as a treatment for severe acute respiratory syndrome coronavirus type 2 In Silico

Abstract

Background: The pandemic situation of the new coronavirus (severe acute respiratory syndrome coronavirus 2 [SARS-COV-2]) forces drug designers to formulate a new intelligent drug for this disease effective to treat all mutations of the virus. One way to control all mutations of virus is inhibition of spike protein (binding with angiotensin-converting enzyme 2 [ACE-2]) duo to inhibit the viral entry. Viral entry is the first step for virus to start infection. Methods: In this work, the interactions of SARS-COV-2 spike protein and ACE-2 are evaluated in silico by docking process and four different ligands are estimated to simulate those interactions to avoid bindings with ACE-2 needed for viral entry in reality. All ligand–receptor interactions are considered. Results: Results approve the suggested ligands in this work, have a definite inhibitory effect on SARS-COV-2 spike protein based on the interactions which they make with the receptor-binding domain. Docking process is done repeatedly to assure conclusions. Conclusion: All interactions were considered by docking of the receptor and ligands. All kinds of interactions contain Hydrogen bonds, steric bonds and etc approving the possibility of ligands to bind the receptor. These interactions approve the antiviral effects of ligands. As the result, ligands were approved to have an antiviral effect on SARS -COV -2. ligands 1 and 2 have higher affinity than other ligands which is completely compatible with the results invitro done by this paper authors.