Structure‐based identification of dual ligands at the A2AR and PDE10A with anti‐proliferative effects in lung cancer cell‐lines

Autor: Leen Kalash, Ian Winfield, Dewi Safitri, Marcel Bermudez, Sabrina Carvalho, Robert Glen, Graham Ladds, Andreas Bender

Publikováno v: Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-17 (2021)

Abstract Enhanced/prolonged cAMP signalling has been suggested as a suppressor of cancer proliferation. Interestingly, two key modulators that elevate cAMP, the A2A receptor (A2AR) and phosphodiesterase 10A (PDE10A), are differentially co-expressed i

Externí odkaz: https://doaj.org/article/475f56f41ee54ebda841325ad9547893

First global analysis of the GSK database of small molecule crystal structures

Autor: Cheryl L. Doherty, Royston C. B. Copley, Jason C. Cole, Alexandru A. Moldovan, Ghazala Sadiq, Colin M. Edge, Leen Kalash

Publikováno v: CrystEngComm. 23:5430-5442

Information gleaned from crystal structure databases has previously been reported on several pharmaceutically relevant compounds to make knowledge-based predictions of polymorphism. Access to a large dataset that is highly relevant to the molecules u

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::50d1c926c9d73eeffe360d1da3734f7f
https://doi.org/10.1039/d1ce00665g

Synthesis and in vitro cytotoxicity evaluation of ruthenium polypyridyl-sensitized paramagnetic titania nanoparticles for photodynamic therapy

Autor: Leen Kalash, Kamal H. Bouhadir, Mohammad H. Sakr, Sara Al-Ghadban, Tarek H. Ghaddar, Marwan El Sabban, Najeeb Halabi, Mayyasa Rammah

Publikováno v: RSC Advances. 6:47520-47529

Magnetite/silica/titania core–shell–shell nanoparticles were synthesized by sol–gel methods and characterized by various methods. The hydrodynamic radius of the final nanoparticle sample was measured by dynamic light scattering and found to be

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1a84da3953187c54ec1745584a503fbf
https://doi.org/10.1039/c6ra09696d

Synthesis of Structurally Diverse N-Substituted Quaternary-Carbon-Containing Small Molecules from α,α-Disubstituted Propargyl Amino Esters

Autor: Natalia, Mateu, Sarah L, Kidd, Leen, Kalash, Hannah F, Sore, Andrew, Madin, Andreas, Bender, David R, Spring

Publikováno v: Chemistry (Weinheim an Der Bergstrasse, Germany)

N‐containing quaternary stereocenters represent important motifs in medicinal chemistry. However, due to their inherently sterically hindered nature, they remain underrepresented in small molecule screening collections. As such, the development of

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::9db45614deaa7340cb94c773b5f19a2a
https://pubmed.ncbi.nlm.nih.gov/30011115

Computer-aided design of multi-target ligands at A(1)R, A(2A)R and PDE10A, key proteins in neurodegenerative diseases

Autor: Graham Ladds, Eddy Sotelo, Jhonny Azuaje, Andreas Bender, Leen Kalash, Lewis H. Mervin, Fredrik Svensson, Cristina Val, María Isabel Loza, Robert C. Glen, Azedine Zoufir, José Brea

Publikováno v: Journal of Cheminformatics, Vol 9, Iss 1, Pp 1-19 (2017)
Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
instname
Journal of Cheminformatics

Compounds designed to display polypharmacology may have utility in treating complex diseases, where activity at multiple targets is required to produce a clinical efect. In particular, suitable compounds may be useful in treating neurodegenerative di

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::be72e0088b1b10a2700685fc8fc72e3e
http://hdl.handle.net/10044/1/56544