Mapping of ACE2 binding site on SARS-CoV-2 spike protein S1: docking study with peptides

Abstract

Among different approaches to control the COVID-19 disease, there is clear interest to develop inhibitors which block the virus interaction with the host cells and through this simple mechanism could facilitate developing medication In this report, interaction of the virus SARS- CoV-2 spike protein S1 binding site with potential antiviral peptide ligands is analysed computationally The peptides are derived from the binding domain of the angiotensinconverting enzyme 2, which is the receptor site for this virus These calculations reveal that although shortening of these peptides from the N terminus and C terminus reduces their docking energy on the S1 binding site, there is still a number of peptides which effectively bind to the binding site on the SARS CoV2 spike protein S1, and thus can be used as leads for further optimization of the inhibitory effect Finally, this may open new perspectives for working out treatments against the virus infection (English) [ABSTRACT FROM AUTHOR] Arendusfaasis olevate erinevate COVID-19 ravivoimaluste hulgas eristub selge huvi inhibiitorite valjatootamise vastu, mis blokeerivad viiruse tungimist peremeesrakku ja holbustavad selle lihtsa mehhanismi kaudu haiguse ravi Sellest ideest lahtudes on kaesolevas toos uuritud SARS-CoV-2 teravikvalgul S1 asuva sidumistsentri omadusi, sest selle kaudu seostub see viirus raku pinnal asuva retseptorvalguga ACE2, millele jargneb viiruse RNA tungimine peremeesrakku Uuringuks vajalikud peptiidid (200 uhendit) konstrueeriti ACE2 struktuurist lahtudes ja nende jaoks arvutati dokkimise energia, mis kirjeldab nende seostumist viiruse teravikvalguga S1 Need arvutused naitavad, et juba uuritud peptiidide hulgas esineb mitmeid uhendeid, mis efektiivselt seonduvad teravikvalguga ja seega takistavad viiruse seondumist rakuga Saadud andmetest lahtudes on voimalik jatkata uurimistood peptiidide sidumise efektiivsuse edasiseks suurendamiseks, pidades silmas viirusinfektsioonivastaste ravimite loomise perspektiivi (Estonian) [ABSTRACT FROM AUTHOR] Copyright of Proceedings of the Estonian Academy of Sciences is the property of Teaduste Akadeemia Kirjastus and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission However, users may print, download, or email articles for individual use This abstract may be abridged No warranty is given about the accuracy of the copy Users should refer to the original published version of the material for the full abstract (Copyright applies to all Abstracts )