Pan-selectin inhibitors as potential therapeutics for COVID-19
treatment: in silico screening study

J 2021

Pan-selectin inhibitors as potential therapeutics for COVID-19 treatment: in silico screening study

ŠMAK, Pavel, Selvaraj CHANDRABOSE, Igor TVAROŠKA a Jaroslav KOČA

Základní údaje

Originální název

Pan-selectin inhibitors as potential therapeutics for COVID-19 treatment: in silico screening study

Autoři

ŠMAK, Pavel (203 Česká republika, domácí), Selvaraj CHANDRABOSE (356 Indie, domácí), Igor TVAROŠKA (703 Slovensko, domácí) a Jaroslav KOČA (203 Česká republika, garant, domácí)

Vydání

Glycobiology, Oxford University Press, 2021, 0959-6658

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10400 1.4 Chemical sciences

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 5.954

Kód RIV

RIV/00216224:14310/21:00123502

Organizační jednotka

Přírodovědecká fakulta

DOI

http://dx.doi.org/10.1093/glycob/cwab021

UT WoS

000697400400009

Klíčová slova anglicky

COVID-19; docking; pan-selectin inhibitors; selectins; virtual screening

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 5. 1. 2022 15:40, Mgr. Marie Šípková, DiS.

Anotace

V originále

Coronavirus disease 2019 (COVID-19) has spread rapidly throughout the globe. The spectrum of disease is broad but among hospitalized patients with COVID-19, respiratory failure from acute respiratory distress syndrome is the leading cause of mortality. There is an urgent need for an effective treatment. The current focus has been developing novel therapeutics, including antivirals, protease inhibitors, vaccines and targeting the overactive cytokine response with anti-cytokine therapy. The overproduction of early response proinflammatory cytokines results in what has been described as a "cytokine storm" is leading eventually to death when the cells fail to terminate the inflammatory response. Accumulating evidence shows that inflammatory cytokines induce selectin ligands that play a crucial role in the pathogenesis of inflammatory diseases by mediating leukocyte migration from the blood into the tissue. Thus, the selectins and selectin ligands represent a promising therapeutic target for the treatment of COVID-19. In this paper, potential pan-selectin inhibitors were identified employing a virtual screening using a docking procedure. For this purpose, the Asinex and ZINC databases of ligands, including approved drugs, biogenic compounds and glycomimetics, altogether 923,602 compounds, were screened against the P-, L- and E-selectin. At first, the experimentally confirmed inhibitors were docked into all three selectins' carbohydrate recognition domains to assess the suitability of the screening procedure. Finally, based on the evaluation of ligands binding, we propose 10 purchasable pan-selectin inhibitors to develop COVID-19 therapeutics.

Návaznosti

EF17_050/0008496, projekt VaV

Název: MSCAfellow@MUNI

LM2018140, projekt VaV

Název: e-Infrastruktura CZ (Akronym: e-INFRA CZ)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, e-Infrastruktura CZ

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CEITEC 2020

Citovat

ŠMAK, Pavel, Selvaraj CHANDRABOSE, Igor TVAROŠKA a Jaroslav KOČA. Pan-selectin inhibitors as potential therapeutics for COVID-19 treatment: in silico screening study. Glycobiology. Oxford University Press, 2021, roč. 31, č. 8, s. 975-987. ISSN 0959-6658. Dostupné z: https://dx.doi.org/10.1093/glycob/cwab021.

@article{1816745,
   author = {Šmak, Pavel and Chandrabose, Selvaraj and Tvaroška, Igor and Koča, Jaroslav},
   article_number = {8},
   doi = {http://dx.doi.org/10.1093/glycob/cwab021},
   keywords = {COVID-19; docking; pan-selectin inhibitors; selectins; virtual screening},
   language = {eng},
   issn = {0959-6658},
   journal = {Glycobiology},
   title = {Pan-selectin inhibitors as potential therapeutics for COVID-19 treatment: in silico screening study},
   url = {https://academic.oup.com/glycob/article/31/8/975/6207885},
   volume = {31},
   year = {2021}
}

TY  - JOUR
ID  - 1816745
AU  - Šmak, Pavel - Chandrabose, Selvaraj - Tvaroška, Igor - Koča, Jaroslav
PY  - 2021
TI  - Pan-selectin inhibitors as potential therapeutics for COVID-19 treatment: in silico screening study
JF  - Glycobiology
VL  - 31
IS  - 8
SP  - 975-987
EP  - 975-987
PB  - Oxford University Press
SN  - 09596658
KW  - COVID-19
KW  - docking
KW  - pan-selectin inhibitors
KW  - selectins
KW  - virtual screening
UR  - https://academic.oup.com/glycob/article/31/8/975/6207885
N2  - Coronavirus disease 2019 (COVID-19) has spread rapidly throughout the globe. The spectrum of disease is broad but among hospitalized patients with COVID-19, respiratory failure from acute respiratory distress syndrome is the leading cause of mortality. There is an urgent need for an effective treatment. The current focus has been developing novel therapeutics, including antivirals, protease inhibitors, vaccines and targeting the overactive cytokine response with anti-cytokine therapy. The overproduction of early response proinflammatory cytokines results in what has been described as a "cytokine storm" is leading eventually to death when the cells fail to terminate the inflammatory response. Accumulating evidence shows that inflammatory cytokines induce selectin ligands that play a crucial role in the pathogenesis of inflammatory diseases by mediating leukocyte migration from the blood into the tissue. Thus, the selectins and selectin ligands represent a promising therapeutic target for the treatment of COVID-19. In this paper, potential pan-selectin inhibitors were identified employing a virtual screening using a docking procedure. For this purpose, the Asinex and ZINC databases of ligands, including approved drugs, biogenic compounds and glycomimetics, altogether 923,602 compounds, were screened against the P-, L- and E-selectin. At first, the experimentally confirmed inhibitors were docked into all three selectins' carbohydrate recognition domains to assess the suitability of the screening procedure. Finally, based on the evaluation of ligands binding, we propose 10 purchasable pan-selectin inhibitors to develop COVID-19 therapeutics.
ER  -

ŠMAK, Pavel, Selvaraj CHANDRABOSE, Igor TVAROŠKA a Jaroslav KOČA. Pan-selectin inhibitors as potential therapeutics for COVID-19 treatment: in silico screening study. \textit{Glycobiology}. Oxford University Press, 2021, roč.~31, č.~8, s.~975-987. ISSN~0959-6658. Dostupné z: https://dx.doi.org/10.1093/glycob/cwab021.

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