- Poster presentation
- Open Access
- Published:
Ionotropic GABA receptors: modelling and design of selective ligands
Journal of Cheminformatics volume 2, Article number: P49 (2010)
Ionotropic GABAA and GABAC receptors play an important role in the operation of CNS and serve as targets for many neuroactive drugs. Using the homology modelling and molecular dynamics, the 3D models of the receptors were built and some aspects of ligand-target interactions were elucidated [1, 2].
To better understand the structural factors controlling the activity and selectivity of the ligands, a series of QSAR models [3] were derived based on the Molecular Field Topology Analysis (MFTA) [4], CoMFA and Topomer CoMFA approaches. They were compared with each other as well as with the molecular modelling results.
Finally, a number of potential selective ligand structures were identified by means of the virtual screening [5] from the available chemicals databases and the generated structure libraries.
References
Osolodkin DI, Chupakhin VI, Palyulin VA, Zefirov NS: J Mol Graph Model. 2009, 27: 813-10.1016/j.jmgm.2008.12.004.
Chupakhin VI, Palyulin VA, Zefirov NS: Doklady Biochem Biophys. 2006, 408: 169-10.1134/S1607672906030173.
Chupakhin VI, Bobrov SV, Radchenko EV, Palyulin VA, Zefirov NS: Doklady Chemistry. 2008, 422: 227-10.1134/S0012500808090073.
Palyulin VA, Radchenko EV, Zefirov NS: J Chem Inf Comp Sci. 2000, 40: 659-
Radchenko EV, Palyulin VA, Zefirov NS: Chemoinformatics Approaches to Virtual Screening. Edited by: Varnek A, Tropsha A. 2008, RSC, 150-181. full_text.
Author information
Authors and Affiliations
Rights and permissions
Open Access This is an open access article distributed under the terms of the Creative Commons Attribution Noncommercial License ( https://creativecommons.org/licenses/by-nc/2.0 ), which permits any noncommercial use, distribution, and reproduction in any medium, provided the original author(s) and source are credited.
About this article
Cite this article
Palyulin, V.A., Radchenko, E., Osolodkin, D. et al. Ionotropic GABA receptors: modelling and design of selective ligands. J Cheminform 2 (Suppl 1), P49 (2010). https://doi.org/10.1186/1758-2946-2-S1-P49
Published:
DOI: https://doi.org/10.1186/1758-2946-2-S1-P49
Keywords
- Molecular Dynamic
- Structural Factor
- Molecular Modelling
- Homology Modelling
- Virtual Screening