Understanding the role of galectin inhibitors as potential candidates for SARS-CoV-2 spike protein: in silico studies.

ABSTRACT: The Severe Acute Respiratory Syndrome Corona Virus 2 (SARS-CoV-2) has been rapidly transmitting and leaving its footprints across the globe. Stringent measures like complete lockdown and extensive testing have been employed by many countries to slow it down in its tracks until a viable treatment is found. Therefore, in the current scenario, prompt solutions need to be uncovered to tackle the virus. In the present study, 330 galectin inhibitors were tested against SARS-CoV-2 spike (S) protein with the aid of molecular docking and molecular dynamics. Finally, the binding free energy and contributing energies were calculated for 2 top scoring ligands by using MM-GBSA method. Many of the galectin inhibitors displayed high binding score against the S protein. They were found to bind to the site

SUBMITTER: Sethi A 

PROVIDER: S-EPMC9056307 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature