Discovery of novel direct small-molecule inhibitors targeting HIF-2&#945; using structure-based virtual screening, molecular dynamics simulation, and MM-GBSA calculations.

Yazdani, Behnaz; Sirous, Hajar; Enguita, Francisco J; Brogi, Simone; Wing, Peter A C; Fassihi, Afshin

Discovery of novel direct small-molecule inhibitors targeting HIF-2α using structure-based virtual screening, molecular dynamics simulation, and MM-GBSA calculations.

Yazdani, Behnaz; Sirous, Hajar; Enguita, Francisco J; Brogi, Simone; Wing, Peter A C; Fassihi, Afshin.

Afiliação

Yazdani B; Department of Tissue Engineering, Najafabad Branch, Islamic Azad University, Najafabad, Iran.
Sirous H; Bioinformatics Research Center, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, 81746-73461, Iran. h_sirous@pharm.mui.ac.ir.
Enguita FJ; Faculdade de Medicina, Instituto de Medicina Molecular João Lobo Antunes, Universidade de Lisboa, Lisbon, Portugal.
Brogi S; Bioinformatics Research Center, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, 81746-73461, Iran. simone.brogi@unipi.it.
Wing PAC; Department of Pharmacy, University of Pisa, Via Bonanno 6, 56126, Pisa, Italy. simone.brogi@unipi.it.
Fassihi A; Nuffield Department of Medicine, University of Oxford, Oxford, UK.

Mol Divers ; 2023 Apr 29.

Article em En | MEDLINE | ID: mdl-37120484