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.
Document Type:
Article
Language: English
Citation:
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., 27:6 (2017), 623–625
Linking options:
https://www.mathnet.ru/eng/mendc2081
https://www.mathnet.ru/eng/mendc/v27/i6/p623
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N. S. Temnyakova, D. A. Vasilenko, M. I. Lavrov, D. S. Karlov, Yu. K. Grishin, V. L. Zamoyski, V. V. Grigoriev, E. B. Averina, V. A. Palyulin, “Novel bivalent positive allosteric AMPA receptor modulator of bis-amide series”, Mendeleev Commun., 31:2 (2021), 216–218
N. S. Temnyakova, D. A. Vasilenko, M. I. Lavrov, D. S. Karlov, Yu. K. Grishin, V. L. Zamoyski, V. V. Grigoriev, E. B. Averina, V. A. Palyulin, “New nanomolar negative modulators of AMPA receptors”, Mendeleev Commun., 31:2 (2021), 219–220
I. Yu. Titov, V. S. Stroylov, P. V. Rusina, I. Svitanko, “Preliminary modelling as the first stage of targeted organic synthesis”, Russian Chem. Reviews, 90:7 (2021), 831–867
Mstislav I. Lavrov, Dmitry S. Karlov, Tatiana A. Voronina, Vladimir V. Grigoriev, Aleksey A. Ustyugov, Sergey O. Bachurin, Vladimir A. Palyulin, “Novel Positive Allosteric Modulators of AMPA Receptors Based on 3,7-Diazabicyclo[3.3.1]nonane Scaffold”, Mol Neurobiol, 57:1 (2020), 191
M. I. Lavrov, O. V. Stroganov, V. L. Zamoyski, V. V. Grigoriev, M. E. Zapolskiy, S. V. Sysolyatin, V. V. Malykhin, V. N. Surmachev, V. A. Palyulin, “Synthesis of an allosteric modulator of ionotropic glutamate receptors”, Mendeleev Commun., 30:2 (2020), 156–158
Anna A. Nazarova, Kseniya N. Sedenkova, Dmitry S. Karlov, Mstislav I. Lavrov, Yuri K. Grishin, Tamara S. Kuznetsova, Vladimir L. Zamoyski, Vladimir V. Grigoriev, Elena B. Averina, Vladimir A. Palyulin, “Bivalent AMPA receptor positive allosteric modulators of the bis(pyrimidine) series”, Med. Chem. Commun., 10:9 (2019), 1615
M. I. Lavrov, P. N. Veremeeva, D. S. Karlov, V. L. Zamoyski, V. V. Grigoriev, V. A. Palyulin, “Tricyclic derivatives of bispidine as AMPA receptor allosteric modulators”, Mendeleev Commun., 29:6 (2019), 619–621
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M. I. Lavrov, D. S. Karlov, V. A. Palyulin, V. V. Grigoriev, V. L. Zamoyski, G. E. Brkich, N. V. Pyatigorskaya, M. E. Zapolskiy, “Novel positive allosteric modulator of AMPA-receptors based on tricyclic scaffold”, Mendeleev Commun., 28:3 (2018), 311–313
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