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Evaluation of the binding performance of flavonoids to estrogen receptor alpha by Autodock, Autodock Vina and Surflex-Dock

Autor: Qiao Xue, Xian Liu, Paul Russell, Jin Li, Wenxiao Pan, Jianjie Fu, Aiqian Zhang

Publikováno v: Ecotoxicology and Environmental Safety, Vol 233, Iss , Pp 113323- (2022)

Molecular docking is a widely used method to predict the binding modes of small-molecule ligands to the target binding site. However, it remains a challenge to identify the correct binding conformation and the corresponding binding affinity for a ser

Externí odkaz: https://doaj.org/article/1907441dd447415b80355aaf886964e3

Efficient conformational sampling and weak scoring in docking programs? Strategy of the wisdom of crowds

Autor: Ludovic Chaput, Liliane Mouawad

Publikováno v: Journal of Cheminformatics, Vol 9, Iss 1, Pp 1-18 (2017)

Abstract Background In drug design, an efficient structure-based optimization of a ligand needs the precise knowledge of the protein–ligand interactions. In the absence of experimental information, docking programs are necessary for ligand position

Externí odkaz: https://doaj.org/article/1de1be36aa2545659d7caa791a232258

Inhibition of Neutral Sphingomyelinase 2 by Novel Small Molecule Inhibitors Results in Decreased Release of Extracellular Vesicles by Vascular Smooth Muscle Cells and Attenuated Calcification

Autor: Angelina Pavlic, Hessel Poelman, Grzegorz Wasilewski, Kanin Wichapong, Petra Lux, Cecile Maassen, Esther Lutgens, Leon J. Schurgers, Chris P. Reutelingsperger, Gerry A. F. Nicolaes

Publikováno v: International Journal of Molecular Sciences, 24(3):2027. Multidisciplinary Digital Publishing Institute (MDPI)
International Journal of Molecular Sciences
Volume 24
Issue 3
Pages: 2027

Vascular calcification (VC) is an important contributor and prognostic factor in the pathogenesis of cardiovascular diseases. VC is an active process mediated by the release of extracellular vesicles by vascular smooth muscle cells (VSMCs), and the e

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8af842856a00eb07bba40376f3534ff1
https://cris.maastrichtuniversity.nl/en/publications/a0fa20a7-7d28-4977-a1c7-9c1f65721721

MOLECULAR DOCKING STUDIES OF SOME NOVEL PYRROLYL PYRAZOLE DERIVATIVES

Autor: Sandhya Chinnamulagund, Shrinivas D. Joshi*, Channabasappa S. Hallikeri, Ashwini Joshi, Venkatrao H. Kulkarni

The antibacterial target, enoyl-acyl carrier protein (ACP) reductase, is a homotetrameric enzyme that catalyzes the last reductive step of fatty acid biosynthesis. In the present paper, Surflex docking has been carried out on a series (10 compounds)

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0cedc6892cf6073cd75dfed0bac0bbaa