E. V. Radchenko, D. S. Karlov, M. I. Lavrov, V. A. Palyulin, “Structural requirements for molecular design of positive allosteric modulators of AMPA receptor”, Mendeleev Commun., 2017, Volume 27, Issue 6,Pages <nobr>623

This article is cited in 16 papers

Communications

Structural requirements for molecular design of positive allosteric modulators of AMPA receptor

E. V. Radchenko^ab, D. S. Karlov^ab, M. I. Lavrov^ab, V. A. Palyulin^ab

^a Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
^b Institute of Physiologically Active Compounds, Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences, Chernogolovka, Moscow Region, Russian Federation

Abstract: Positive allosteric modulators of AMPA receptor are prospective for the development of safe and efficacious agents for the correction of disruption of the central nervous system functions. Joint application of molecular docking, MFTA and CoMFA QSAR modelling, and pharmacophore analysis affords a consistent picture of structural requirements for molecular design of novel promising bivalent modulators with high activity, including overall twisted-staple shape of a molecule, hydrophobic central core, and polar hydrogen bond acceptor groups in peripheral parts of a molecule.

Language: English

DOI: 10.1016/j.mencom.2017.11.029