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SAR and QSAR in Environmental Research Volume 23, 2012 - Issue 7-8
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Original Articles

Combined QSAR studies of inhibitor properties of O-phosphorylated oximes toward serine esterases involved in neurotoxicity, drug metabolism and Alzheimer's disease

G.F. Makhaeva Institute of Physiologically Active Compounds, Chernogolovka, Moscow Region, Russia
,
E.V. Radchenko Institute of Physiologically Active Compounds, Chernogolovka, Moscow Region, Russia; Department of Chemistry, Moscow State University, Moscow, Russia
,
I.I. Baskin Institute of Physiologically Active Compounds, Chernogolovka, Moscow Region, Russia; Department of Chemistry, Moscow State University, Moscow, Russia
,
V.A. Palyulin Institute of Physiologically Active Compounds, Chernogolovka, Moscow Region, Russia; Department of Chemistry, Moscow State University, Moscow, Russia
,
R.J. Richardson Toxicology Program, Department of Environmental Health Sciences, University of Michigan, Ann Arbor, USACorrespondence[email protected]
&
N.S. Zefirov Institute of Physiologically Active Compounds, Chernogolovka, Moscow Region, Russia; Department of Chemistry, Moscow State University, Moscow, Russia
Pages 627-647 | Received 20 Dec 2011, Accepted 27 Feb 2012, Published online: 15 May 2012

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Pravin Ambure & Kunal Roy. (2014) Advances in quantitative structure–activity relationship models of anti-Alzheimer’s agents. Expert Opinion on Drug Discovery 9:6, pages 697-723.
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Articles from other publishers (35)

Rudy J. Richardson & Galina F. Makhaeva. 2024. Encyclopedia of Toxicology. Encyclopedia of Toxicology 177 187 .
William SlikkerJrJr, Leihong Wu, Joshua Xu & Timothy J. Shafer. 2024. Comprehensive Precision Medicine. Comprehensive Precision Medicine 495 510 .
Yanina V. Burgart, Natalia A. Elkina, Evgeny V. Shchegolkov, Olga P. Krasnykh, Galina F. Makhaeva, Galina A. Triandafilova, Sergey Yu. Solodnikov, Natalia P. Boltneva, Elena V. Rudakova, Nadezhda V. Kovaleva, Olga G. Serebryakova, Mariya V. Ulitko, Sophia S. Borisevich, Natalia A. Gerasimova, Natalia P. Evstigneeva, Sergey A. Kozlov, Yuliya V. Korolkova, Artem S. Minin, Anna V. Belousova, Evgenii S. Mozhaitsev, Artem M. Klabukov & Victor I. Saloutin. (2022) Powerful Potential of Polyfluoroalkyl-Containing 4-Arylhydrazinylidenepyrazol-3-ones for Pharmaceuticals. Molecules 28:1, pages 59.
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Sergey O. Bachurin, Elena F. Shevtsova, Galina F. Makhaeva, Alexey Yu. Aksinenko, Vladimir V. Grigoriev, Tatiana V. Goreva, Tatiana A. Epishina, Nadezhda V. Kovaleva, Natalia P. Boltneva, Sofya V. Lushchekina, Elena V. Rudakova, Darya V. Vinogradova, Pavel N. Shevtsov, Elena A. Pushkareva, Ludmila G. Dubova, Tatiana P. Serkova, Ivan M. Veselov, Vladimir P. Fisenko & Rudy J. Richardson. (2022) Conjugates of Methylene Blue with Cycloalkaneindoles as New Multifunctional Agents for Potential Treatment of Neurodegenerative Disease. International Journal of Molecular Sciences 23:22, pages 13925.
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Ivanka Tsakovska, Antonia Diukendjieva & Andrew P. Worth. 2022. In Silico Methods for Predicting Drug Toxicity. In Silico Methods for Predicting Drug Toxicity 259 289 .
Galina F. Makhaeva, Nadezhda V. Kovaleva, Natalia P. Boltneva, Sofya V. Lushchekina, Tatiana Yu. Astakhova, Elena V. Rudakova, Alexey N. Proshin, Igor V. Serkov, Eugene V. Radchenko, Vladimir A. Palyulin, Sergey O. Bachurin & Rudy J. Richardson. (2020) New Hybrids of 4-Amino-2,3-polymethylene-quinoline and p-Tolylsulfonamide as Dual Inhibitors of Acetyl- and Butyrylcholinesterase and Potential Multifunctional Agents for Alzheimer’s Disease Treatment. Molecules 25:17, pages 3915.
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Galina F. Makhaeva, Elena F. Shevtsova, Alexey Y. Aksinenko, Nadezhda V. Kovaleva, Natalia P. Boltneva, Sofya V. Lushchekina, Еlena V. Rudakova, Elena A. Pushkareva, Tatyana P. Serkova, Lyudmila G. Dubova, Pavel N. Shevtsov, Vladimir B. Sokolov, Eugene V. Radchenko, Vladimir A. Palyulin, Sergey O. Bachurin & Rudy J. Richardson. (2020) Bis-γ-carbolines as new potential multitarget agents for Alzheimer’s disease. Pure and Applied Chemistry 92:7, pages 1057-1080.
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Galina F. Makhaeva, Nadezhda V. Kovaleva, Natalia P. Boltneva, Sofya V. Lushchekina, Elena V. Rudakova, Tatyana S. Stupina, Alexey A. Terentiev, Igor V. Serkov, Alexey N. Proshin, Eugene V. Radchenko, Vladimir A. Palyulin, Sergey O. Bachurin & Rudy J. Richardson. (2020) Conjugates of tacrine and 1,2,4-thiadiazole derivatives as new potential multifunctional agents for Alzheimer’s disease treatment: Synthesis, quantum-chemical characterization, molecular docking, and biological evaluation. Bioorganic Chemistry 94, pages 103387.
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Rudy J. Richardson, John K. Fink, R. Mark Worden, Sanjeeva J. Wijeyesakere & Galina F. Makhaeva. 2020. Handbook of Toxicology of Chemical Warfare Agents. Handbook of Toxicology of Chemical Warfare Agents 1005 1025 .
Xiao Hu & Cerasela Zoica Dinu. (2019) Nanoporous gold electrode for ultrasensitive detection of neurotoxin fasciculin. Analytica Chimica Acta 1085, pages 91-97.
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G. F. Makhaeva, E. V. Rudakova, N. V. Kovaleva, S. V. Lushchekina, N. P. Boltneva, A. N. Proshin, E. V. Shchegolkov, Ya. V. Burgart & V. I. Saloutin. (2019) Cholinesterase and carboxylesterase inhibitors as pharmacological agents. Russian Chemical Bulletin 68:5, pages 967-984.
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Alexander V. Dmitriev, Alexey A. Lagunin, Dmitry А. Karasev, Anastasia V. Rudik, Pavel V. Pogodin, Dmitry A. Filimonov & Vladimir V. Poroikov. (2019) Prediction of Drug-Drug Interactions Related to Inhibition or Induction of Drug-Metabolizing Enzymes. Current Topics in Medicinal Chemistry 19:5, pages 319-336.
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Sergey O. Bachurin, Galina F. Makhaeva, Elena F. Shevtsova, Natalia P. Boltneva, Nadezhda V. Kovaleva, Sofya V. Lushchekina, Elena V. Rudakova, Ludmila G. Dubova, Daria V. Vinogradova, Vladimir B. Sokolov, Alexey Yu. Aksinenko, Vladimir P. Fisenko, Rudy J. Richardson & Gjumrakch Aliev. (2019) Conjugates of methylene blue with γ-carboline derivatives as new multifunctional agents for the treatment of neurodegenerative diseases. Scientific Reports 9:1.
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Peter Bloomingdale & Donald E. Mager. (2019) Machine Learning Models for the Prediction of Chemotherapy-Induced Peripheral Neuropathy. Pharmaceutical Research 36:2.
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Galina F. Makhaeva, Natalia P. Boltneva, Sofya V. Lushchekina, Elena V. Rudakova, Olga G. Serebryakova, Larisa N. Kulikova, Andrei A. Beloglazkin, Roman S. Borisov & Rudy J. Richardson. (2018) Synthesis, molecular docking, and biological activity of 2-vinyl chromones: Toward selective butyrylcholinesterase inhibitors for potential Alzheimer's disease therapeutics. Bioorganic & Medicinal Chemistry 26:16, pages 4716-4725.
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V.Yu. Grigorev, O.E. Raevskaya, A.V. Yarkov & O.A. Raevsky. (2018) QSAR Modeling of Acute Neurotoxicity of Some Organic Solvents with Respect to Rodents. Biomedical Chemistry: Research and Methods 1:3, pages e00019.
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Eugene V. Radchenko, Vladimir A. Palyulin & Nikolay S. Zefirov. 2018. Computational Modeling of Drugs Against Alzheimer’s Disease. Computational Modeling of Drugs Against Alzheimer’s Disease 139 159 .
Sotirios Katsamakas & Dimitra Hadjipavlou-Litina. 2019. Multi-Target Drug Design Using Chem-Bioinformatic Approaches. Multi-Target Drug Design Using Chem-Bioinformatic Approaches 203 253 .
Galina F. Makhaeva, Sofya V. Lushchekina, Natalia P. Boltneva, Olga G. Serebryakova, Elena V. Rudakova, Alexey A. Ustyugov, Sergey O. Bachurin, Alexander V. Shchepochkin, Oleg N. Chupakhin, Valery N. Charushin & Rudy J. Richardson. (2017) 9-Substituted acridine derivatives as acetylcholinesterase and butyrylcholinesterase inhibitors possessing antioxidant activity for Alzheimer's disease treatment. Bioorganic & Medicinal Chemistry 25:21, pages 5981-5994.
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G. F. Makhaeva, T. P. Trofimova, N. P. Boltneva, E. V. Rudakova, O. G. Serebryakova, S. V. Lushchekina, A. N. Proshin & S. O. Bachurina. (2018) Synthesis of new N-(pyridin-3-ylmethyl)-2-aminothiazoline derivatives possessing anticholinesterase and antiradical activity as potential multifunctional agents for the treatment of neurodegenerative diseases. Russian Chemical Bulletin 66:10, pages 1897-1904.
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Galina F. Makhaeva, Vladimir B. Sokolov, Elena F. Shevtsova, Nadezhda V. Kovaleva, Sofya V. Lushchekina, Natalia P. Boltneva, Elena V. Rudakova, Alexey Yu. Aksinenko, Pavel N. Shevtsov, Margarita E. Neganova, Ludmila G. Dubova & Sergey O. Bachurin. (2017) Focused design of polypharmacophoric neuroprotective compounds: Conjugates of γ-carbolines with carbazole derivatives and tetrahydrocarbazole. Pure and Applied Chemistry 89:8, pages 1167-1184.
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V. V. Grigoriev, G. F. Makhaeva, A. N. Proshin, N. V. Kovaleva, E. V. Rudakova, N. P. Boltneva, A. V. Gabrel´yan, B. V. Lednev & S. O. Bachurin. (2017) 1,2,4-Thiadiazole derivatives as effective NMDA receptor blockers with anticholinesterase activity and antioxidant properties. Russian Chemical Bulletin 66:7, pages 1308-1313.
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E. V. Radchenko, G. F. Makhaeva, V. A. Palyulin & N. S. Zefirov. 2017. Computational Systems Pharmacology and Toxicology. Computational Systems Pharmacology and Toxicology 120 173 .
Galina F. Makhaeva, Elena V. Rudakova, Olga G. Serebryakova, Alexey Yu. Aksinenko, Sofya V. Lushchekina, Sergey O. Bachurin & Rudy J. Richardson. (2016) Esterase profiles of organophosphorus compounds in vitro predict their behavior in vivo. Chemico-Biological Interactions 259, pages 332-342.
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G. F. Makhaeva, A. N. Proshin, N. P. Boltneva, E. V. Rudakova, N. V. Kovaleva, O. G. Serebryakova, I. V. Serkov & S. O. Bachurin. (2017) 1,2,4-Thiadiazoles as promising multifunctional agents for treatment of neurodegenerative diseases. Russian Chemical Bulletin 65:6, pages 1586-1591.
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G. F. Makhaeva, T. P. Trofimova, N. P. Boltneva, O. G. Serebryakova, E. V. Rudakova, A. N. Proshin & S. O. Bachurin. (2017) Synthesis and studies of biological activity of N-(4-tert-butylbenzyl)-N-(pyridin-3-ylmethyl)-2-aminothiazolines as potential multifunctional agents for treatment of neurodegenerative diseases. Russian Chemical Bulletin 65:5, pages 1341-1345.
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Galina F. Makhaeva, Natalia P. Boltneva, Sofya V. Lushchekina, Olga G. Serebryakova, Tatyana S. Stupina, Alexey A. Terentiev, Igor V. Serkov, Alexey N. Proshin, Sergey O. Bachurin & Rudy J. Richardson. (2016) Synthesis, molecular docking and biological evaluation of N,N-disubstituted 2-aminothiazolines as a new class of butyrylcholinesterase and carboxylesterase inhibitors. Bioorganic & Medicinal Chemistry 24:5, pages 1050-1062.
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E. V. Radchenko, G. F. Makhaeva, N. P. Boltneva, O. G. Serebryakova, I. V. Serkov, A. N. Proshin, V. A. Palyulin & N. S. Zefirov. (2016) Molecular design of N,N-disubstituted 2-aminothiazolines as selective carboxylesterase inhibitors. Russian Chemical Bulletin 65:2, pages 570-575.
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Julien Burton, Andrew P. Worth, Ivanka Tsakovska & Antonia Diukendjieva. 2016. In Silico Methods for Predicting Drug Toxicity. In Silico Methods for Predicting Drug Toxicity 177 200 .
G. F. Makhaeva, E. V. Rudakova, O. G. Serebryakova, A. Yu. Aksinenko, R. J. Richardson & S. O. Bachurin. (2016) Esterase profiles of hexafluoropropan-2-ol-based dialkyl phosphates as a major determinant of their effects in mouse brain in vivo. Russian Chemical Bulletin 64:9, pages 2203-2209.
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Galina F. Makhaeva, Sofya V. Lushchekina, Natalia P. Boltneva, Vladimir B. Sokolov, Vladimir V. Grigoriev, Olga G. Serebryakova, Ekaterina A. Vikhareva, Alexey Yu. Aksinenko, George E. Barreto, Gjumrakch Aliev & Sergey O. Bachurin. (2015) Conjugates of γ-Carbolines and Phenothiazine as new selective inhibitors of butyrylcholinesterase and blockers of NMDA receptors for Alzheimer Disease. Scientific Reports 5:1.
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Rudy J. Richardson, R. Mark Worden, Sanjeeva J. Wijeyesakere, Nichole D. Hein, John K. Fink & Galina F. Makhaeva. 2015. Handbook of Toxicology of Chemical Warfare Agents. Handbook of Toxicology of Chemical Warfare Agents 935 952 .
Fang Zheng, Max Zhan, Xiaoqin Huang, Mohamed Diwan M. Abdul Hameed & Chang-Guo Zhan. (2014) Modeling in vitro inhibition of butyrylcholinesterase using molecular docking, multi-linear regression and artificial neural network approaches. Bioorganic & Medicinal Chemistry 22:1, pages 538-549.
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G. F. Makhaeva, S. V. Lushchekina, O. G. Serebryakova, A. Yu. Aksinenko, T. V. Goreva, R. J. Richardson & I. V. Martynov. (2013) Kinetics and mechanism of inhibition of serine esterases by fluorinated carbethoxy 1-aminophosphonates. Doklady Biochemistry and Biophysics 451:1, pages 203-206.
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Galina F. Makhaeva, Eugene V. Radchenko, Vladimir A. Palyulin, Elena V. Rudakova, Alexey Yu. Aksinenko, Vladimir B. Sokolov, Nikolay S. Zefirov & Rudy J. Richardson. (2013) Organophosphorus compound esterase profiles as predictors of therapeutic and toxic effects. Chemico-Biological Interactions 203:1, pages 231-237.
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