Fucosyltransferase 2 inhibitors: Identification via docking and STD-NMR studies.

Fucosyltransferase 2 (FUT2) catalyzes the biosynthesis of A, B, and H antigens and other important glycans, such as (Sialyl Lewisx) sLex, and (Sialyl Lewisy) sLey. The production of these glycans is increased in various cancers, hence to design and develop specific inhibitors of FUT2 is a therapeuti...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Humaira Zafar, Muhammad Atif, Atia-Tul-Wahab, M Iqbal Choudhary
Formato:	article
Lenguaje:	EN
Publicado:	Public Library of Science (PLoS) 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/dcd5042743254f67923d474e9f07b032
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:dcd5042743254f67923d474e9f07b032
record_format	dspace
spelling	oai:doaj.org-article:dcd5042743254f67923d474e9f07b0322021-12-02T20:16:57ZFucosyltransferase 2 inhibitors: Identification via docking and STD-NMR studies.1932-620310.1371/journal.pone.0257623https://doaj.org/article/dcd5042743254f67923d474e9f07b0322021-01-01T00:00:00Zhttps://doi.org/10.1371/journal.pone.0257623https://doaj.org/toc/1932-6203Fucosyltransferase 2 (FUT2) catalyzes the biosynthesis of A, B, and H antigens and other important glycans, such as (Sialyl Lewisx) sLex, and (Sialyl Lewisy) sLey. The production of these glycans is increased in various cancers, hence to design and develop specific inhibitors of FUT2 is a therapeutic strategy. The current study was designed to identify the inhibitors for FUT2. In silico screening of 300 synthetic compounds was performed. Molecular docking studies highlighted the interactions of ligands with critical amino acid residues, present in the active site of FUT2. The epitope mapping in ligands was performed using the STD-NMR experiments to identify the interactions between ligands, and receptor protein. Finally, we have identified 5 lead compounds 4, 5, 26, 27, and 28 that can be studied for further development as cancer therapeutic agents.Humaira ZafarMuhammad AtifAtia-Tul-WahabM Iqbal ChoudharyPublic Library of Science (PLoS)articleMedicineRScienceQENPLoS ONE, Vol 16, Iss 10, p e0257623 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Humaira Zafar Muhammad Atif Atia-Tul-Wahab M Iqbal Choudhary Fucosyltransferase 2 inhibitors: Identification via docking and STD-NMR studies.
description	Fucosyltransferase 2 (FUT2) catalyzes the biosynthesis of A, B, and H antigens and other important glycans, such as (Sialyl Lewisx) sLex, and (Sialyl Lewisy) sLey. The production of these glycans is increased in various cancers, hence to design and develop specific inhibitors of FUT2 is a therapeutic strategy. The current study was designed to identify the inhibitors for FUT2. In silico screening of 300 synthetic compounds was performed. Molecular docking studies highlighted the interactions of ligands with critical amino acid residues, present in the active site of FUT2. The epitope mapping in ligands was performed using the STD-NMR experiments to identify the interactions between ligands, and receptor protein. Finally, we have identified 5 lead compounds 4, 5, 26, 27, and 28 that can be studied for further development as cancer therapeutic agents.
format	article
author	Humaira Zafar Muhammad Atif Atia-Tul-Wahab M Iqbal Choudhary
author_facet	Humaira Zafar Muhammad Atif Atia-Tul-Wahab M Iqbal Choudhary
author_sort	Humaira Zafar
title	Fucosyltransferase 2 inhibitors: Identification via docking and STD-NMR studies.
title_short	Fucosyltransferase 2 inhibitors: Identification via docking and STD-NMR studies.
title_full	Fucosyltransferase 2 inhibitors: Identification via docking and STD-NMR studies.
title_fullStr	Fucosyltransferase 2 inhibitors: Identification via docking and STD-NMR studies.
title_full_unstemmed	Fucosyltransferase 2 inhibitors: Identification via docking and STD-NMR studies.
title_sort	fucosyltransferase 2 inhibitors: identification via docking and std-nmr studies.
publisher	Public Library of Science (PLoS)
publishDate	2021
url	https://doaj.org/article/dcd5042743254f67923d474e9f07b032
work_keys_str_mv	AT humairazafar fucosyltransferase2inhibitorsidentificationviadockingandstdnmrstudies AT muhammadatif fucosyltransferase2inhibitorsidentificationviadockingandstdnmrstudies AT atiatulwahab fucosyltransferase2inhibitorsidentificationviadockingandstdnmrstudies AT miqbalchoudhary fucosyltransferase2inhibitorsidentificationviadockingandstdnmrstudies
_version_	1718374434022096896

Fucosyltransferase 2 inhibitors: Identification via docking and STD-NMR studies.

Ejemplares similares