Naslov
Peptide derivatives as inhibitors of SARS-CoV-2-S protein: Molecular docking study

Autori
Rastija, Vesna ; Šubarić, Domagoj ; Karnaš, Maja ; Masand, H. Vijay

Vrsta, podvrsta i kategorija rada
Radovi u zbornicima skupova, cjeloviti rad (in extenso), znanstveni

Izvornik
18th Ružička Days 2020 "Today Science – Tomorrow Industry" – Proceedings / Jukić, Ante ; Ocelić Bulatović, Vesna ; Kučić Grgić, Dajana - Zagreb : Osijek : Hrvatsko društvo kemijskih inženjera i tehnologa (HDKI) ; Prehrambeno tehnološki fakultet Sveučilišta Josipa Jurja Strossmayera u Osijeku, 2021, 178-185

Skup
18. Ružičkini dani "Danas znanost - sutra industrija"

Mjesto i datum
Vukovar, Hrvatska, 16.09.2020. - 18.09.2020

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Domaća recenzija

Ključne riječi
COVID-19 ; SARS-CoV-2 spike glycoprotein ; peptide-type compounds ; molecular docking

Sažetak
Molecular docking study was performed to identify new lead inhibitor of SARS-CoV-2 spike glycoprotein (S protein) from the set of 62 peptide derivatives and evaluate their interactions with the receptor. Peptide-type compounds are previously proven peptide-type SARS- CoV 3CL protease inhibitors. However, highest binding affinity towards S protein has compound 21 (E = -127.2 kcal/mol), which showed the very low inhibitory activity against SARS- CoV 3CL protease. Compound 21 is in conformation that tightly fits along only the subunit S1, making the interactions with RBD and SD2 residues. Formation of a cluster of H- atom acceptor (O and N atoms), allows stronger binding to S1 subdomain. Antiviral drug Remdesivir demonstrated low binding affinity toward the S protein. Compounds that interact with receptor binding domain of SARS-CoV-2 spike glycoprotein may be potential therapeutic targets for drug design against COVID-19.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Farmacija

POVEZANOST RADA