Molecular Insights into the Binding Interaction of the First Class of Potent Small Molecules Disrupting the YAP-TEAD Protein-Protein Interaction

Autor: Ernest Awoonor-Williams, Callum Dickson, Pascal Furet, Andrei Golosov, Viktor Hornak

Disruption of the YAP-TEAD protein-protein interaction is an attractive therapeutic strategy for oncology to suppress tumour progression and cancer metastasis. YAP binds to TEAD at a large flat binding interface (~3500 2) devoid of a well-defined dru

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::92d6fc4763a223af6437e1c63b6db398
https://doi.org/10.26434/chemrxiv-2023-px0fb

Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease

Autor: Micholas Dean Smith, Jerry M. Parks, Daniel W. Kneller, Jeremy C. Smith, Andrei Golosov, Leighton Coates, Isabella Daidone, Camilo Velez-Vega, Atanu Acharya, Chris Chipot, Callum J. Dickson, Diane L. Lynch, Anna Pavlova, Yui Tik Pang, José S. Duca, James C. Gumbart, Josh V. Vermaas, Andrey Kovalevsky, Laura Zanetti-Polzi

Publikováno v: Chemical science (Camb. 2010. Online) 12 (2021): 1513–1527. doi:10.1039/d0sc04942e
info:cnr-pdr/source/autori:Pavlova A.; Lynch D.L.; Daidone I.; Zanetti-Polzi L.; Smith M.D.; Chipot C.; Kneller D.W.; Kovalevsky A.; Coates L.; Golosov A.A.; Dickson C.J.; Velez-Vega C.; Duca J.S.; Vermaas J.V.; Pang Y.T.; Acharya A.; Parks J.M.; Smith J.C.; Gumbart J.C./titolo:Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease/doi:10.1039%2Fd0sc04942e/rivista:Chemical science (Camb. 2010. Online)/anno:2021/pagina_da:1513/pagina_a:1527/intervallo_pagine:1513–1527/volume:12
Chemical Science
bioRxiv

The main protease (Mpro) of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is an attractive target for antiviral therapeutics. Recently, many high-resolution apo and inhibitor-bound structures of Mpro, a cysteine protease, have been det

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::db05abd3afa28ed59d184b59fb815e36
https://pubs.rsc.org/en/content/articlelanding/2021/SC/D0SC04942E#!divAbstract

Zonal failure structure near the deep openings

Autor: Nicolai Opanasiuk, Andrei Golosov, Ludmila Ksendzenko, Vladimir Makarov

Publikováno v: Proceedings of the International Conference on Deep and High Stress Mining.

Rock mass failure at high depth near deep openings often has a zonal character (Makarov et al. 2016). The mechanism of this phenomenon consists in the periodical character realisation of stresses in surrounding rock mass and development of tensile ma

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7f8c542f39a677f14ae1a8f46155808d
https://doi.org/10.36487/acg_rep/1704_30_makarov

Building New Bridges between In Vitro and In Vivo in Early Drug Discovery: Where Molecular Modeling Meets Systems Biology

Autor: Callum J. Dickson, Andrei Golosov, Tyler Harrison, Camilo Velez-Vega, Viktor Hornak, Daniel J. McKay, Robert A. Pearlstein, José S. Duca

Publikováno v: Current topics in medicinal chemistry. 17(23)

Cellular drug targets exist within networked function-generating systems whose constituent molecular species undergo dynamic interdependent non-equilibrium state transitions in response to specific perturbations (i.e.. inputs). Cellular phenotypic be

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eb023ce902808c879b4ccb2095e12110
https://pubmed.ncbi.nlm.nih.gov/28413952