Peptide derivatives as inhibitors of SARS-CoV-2-S protein: Molecular docking study (CROSBI ID 700148)
Prilog sa skupa u zborniku | izvorni znanstveni rad | domaća recenzija
Podaci o odgovornosti
Rastija, Vesna ; Šubarić, Domagoj ; Karnaš, Maja ; Masand, H. Vijay
engleski
Peptide derivatives as inhibitors of SARS-CoV-2-S protein: Molecular docking study
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.
COVID-19 ; SARS-CoV-2 spike glycoprotein ; peptide-type compounds ; molecular docking
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Podaci o prilogu
178-185.
2021.
objavljeno
Podaci o matičnoj publikaciji
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
2459-9387
2671-0668
Podaci o skupu
18th Ružičkini dani "Danas znanost-sutra industrija"
predavanje
16.09.2020-18.09.2020
Vukovar, Hrvatska