Binding, Thermodynamics, and Selectivity of a Non-peptide Antagonist to the Melanocortin-4 Receptor

Autor: Noureldin Saleh, Gunnar Kleinau, Nicolas Heyder, Timothy Clark, Peter W. Hildebrand, Patrick Scheerer

Publikováno v: Frontiers in Pharmacology, Vol 9 (2018)

The melanocortin-4 receptor (MC4R) is a potential drug target for treatment of obesity, anxiety, depression, and sexual dysfunction. Crystal structures for MC4R are not yet available, which has hindered successful structure-based drug design. Using m

Externí odkaz: https://doaj.org/article/6aa741c50a304af09e5f0b05cbb74b76

The antioxidant resveratrol acts as a non-selective adenosine receptor agonist

Autor: Jana Selent, Mairena Martín, Ramon Guixà-González, José Luis Albasanz, Alejandro Sánchez-Melgar, Noureldin Saleh

Publikováno v: RUIdeRA. Repositorio Institucional de la UCLM
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Resveratrol (RSV) is a natural polyphenolic antioxidant with a proven protective role in several human diseases involving oxidative stress, although the molecular mechanism underlying this effect remains unclear. The present work tried to elucidate t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::31c2e4b9133f8f70f8905f6948e4722b
https://doi.org/10.1016/j.freeradbiomed.2019.03.019

Investigating allosteric effects on the functional dynamics of β2-adrenergic ternary complexes with enhanced-sampling simulations

Autor: Giorgio Saladino, Francesco Luigi Gervasio, Timothy Clark, Noureldin Saleh

Publikováno v: Chemical Science

We propose an experimentally testable extended ternary complex model, where direction of the cooperative effect between ligand and intracellular binding partner (positive or negative) and its magnitude are predicted to be a characteristic of the liga

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::13c01531d2c93923709cf6488713cc1b
https://doi.org/10.1039/c6sc04647a

Exploring the free-energy landscape of carbohydrate-protein complexes: development and validation of scoring functions considering the binding-site topology

Autor: Angelo Vedani, Sameh Eid, Adam Zalewski, Noureldin Saleh

Carbohydrates play a key role in a variety of physiological and pathological processes and, hence, represent a rich source for the development of novel therapeutic agents. Being able to predict binding mode and binding affinity is an essential, yet l

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::364708e43434a0d4a06dad7d5dbc0163
http://doc.rero.ch/record/325194/files/10822_2014_Article_9794.pdf

Can Simulations and Modeling Decipher NMR Data for Conformational Equilibria? Arginine–Vasopressin

Autor: Noureldin Saleh, Lee Banting, Elke Haensele, Christopher M. Read, David C. Whitley, Timothy Clark

Publikováno v: Haensele, E, Saleh, N, Read, C M, Banting, L, Whitley, D C & Clark, T 2016, ' Can simulations and modeling decipher NMR data for conformational equilibria? Arginine–vasopressin ', Journal of Chemical Information and Modelling, vol. 56, no. 9, pp. 1798-1807 . https://doi.org/10.1021/acs.jcim.6b00344

Arginine vasopressin (AVP) has been suggested by molecular-dynamics (MD) simulations to exist as a mixture of conformations in solution. The 1H and 13C NMR chemical shifts of AVP in solution have been calculated for this conformational ensemble of ri

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::57b59275f3ed909ad23775a8c323d1cb
https://doi.org/10.1021/acs.jcim.6b00344