V. Palyulin - Academia.edu (original) (raw)
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CSIC (Consejo Superior de Investigaciones Científicas-Spanish National Research Council)
Institute for Geological and Geochemical Research, Research Centre for Astronomy and Earth Sciences, Hungarian Academy of Sciences
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Papers by V. Palyulin
Molecules, 2020
New hybrids of 4-amino-2,3-polymethylenequinoline with different sizes of the aliphatic ring link... more New hybrids of 4-amino-2,3-polymethylenequinoline with different sizes of the aliphatic ring linked to butylated hydroxytoluene (BHT) by enaminoalkyl (7) or aminoalkyl (8) spacers were synthesized as potential multifunctional agents for Alzheimer’s disease (AD) treatment. All compounds were potent inhibitors of acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) with selectivity toward BChE. Lead compound 8c, 2,6-di-tert-butyl-4-{[2-(7,8,9,10- tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)-ethylimino]-methyl}-phenol exhibited an IC50(AChE) = 1.90 ± 0.16 µM, IC50(BChE) = 0.084 ± 0.008 µM, and 13.6 ± 1.2% propidium displacement at 20 μM. Compounds possessed low activity against carboxylesterase, indicating likely absence of clinically unwanted drug-drug interactions. Kinetics were consistent with mixed-type reversible inhibition of both cholinesterases. Docking indicated binding to catalytic and peripheral AChE sites; peripheral site binding along with propidium displacement...
Bioorganic Chemistry, 2020
Bioorganic Chemistry, 2019
Conjugates of tacrine and 1,2,4-thiadiazole derivatives as new potential multifunctional agents f... more 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 (2019), doi:
Page 1. GABAA and GABAC Receptors: Molecular Modelling and QSAR Analysis of Selective Ligands Vla... more Page 1. GABAA and GABAC Receptors: Molecular Modelling and QSAR Analysis of Selective Ligands Vladimir A. Palyulin, Vladimir I. Chupakhin, Dmitry I. Osolodkin, Eugene V. Radchenko, Nikolay S. Zefirov Department of ...
We report the results of a collaborative QSAR modeling project between 15 teams to develop predic... more We report the results of a collaborative QSAR modeling project between 15 teams to develop predictive computational QSAR models of in vitro Ames mutagenicity induced by organic compounds. The Ames dataset consisted of 6542 compounds (after curation). In total, 32 predictive classification QSAR models were developed using different combinations of chemical descriptors and machine learning approaches, representing the most extensive combinatorial QSAR modeling study ever done in the cheminformatics field in public domain. The resulting consensus model had the highest external predictive power nearly reaching the experimental reproducibility of 85% for the Ames test. In addition, we found published evidence indicating that 31 of 130 outliers (29 mutagens and 2 non-mutagens) were erroneously annotated in the original dataset. This work presents a model of collaboration that integrates the expertise of participating laboratories to establish the best practices and most reliable solutions for difficult problems in chemical and computational toxicology
Third International School-Seminar "From Empirical to Predictive Chemistry" (April 5-7, 2018, Kazan, Russia): book of abstracts / ed. T.I. Madzhidov, V.A. Afonina, I.S. Antipin, 2018
IOP Conference Series: Materials Science and Engineering, 2020
The high sensitivity of modern techniques for lifetime detection opens new significant opportunit... more The high sensitivity of modern techniques for lifetime detection opens new significant opportunities for investigation of various processes in the biological media. Here, we report on the novel sub-class of cyanine dyes. We examined the effect of electronic coupling on the optical properties of the complex of the dye with the human serum albumin. TCSPC measurements of fluorescence decay provided evidence that the studied dye generates more than two kinds of complexes with albumin. It was established that the effect of “frozen structure” in complex changes the rate of photoisomerization way of the dye’s excited state degradation. Furthermore, by means of molecular docking, the experimentally proposed mechanism of complex formation and the existence of several binding sites were confirmed.
Doklady Biochemistry and Biophysics, 2006
Doklady Biochemistry and Biophysics, 2008
Doklady Biochemistry and Biophysics, 2007
Doklady Biochemistry and Biophysics, 2004
Doklady Biochemistry and Biophysics, 2005
AIP Conference Proceedings, 1995
![Research paper thumbnail of The Synthesis and Crystal and Molecular Structures of 3,7-Diacetyl- and 3,7-Bis(thioacetyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonanes](https://attachments.academia-assets.com/84072267/thumbnails/1.jpg)
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Doklady Biochemistry and Biophysics, 2003
Doklady Biochemistry and Biophysics, 2004
Molecules, 2020
New hybrids of 4-amino-2,3-polymethylenequinoline with different sizes of the aliphatic ring link... more New hybrids of 4-amino-2,3-polymethylenequinoline with different sizes of the aliphatic ring linked to butylated hydroxytoluene (BHT) by enaminoalkyl (7) or aminoalkyl (8) spacers were synthesized as potential multifunctional agents for Alzheimer’s disease (AD) treatment. All compounds were potent inhibitors of acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) with selectivity toward BChE. Lead compound 8c, 2,6-di-tert-butyl-4-{[2-(7,8,9,10- tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)-ethylimino]-methyl}-phenol exhibited an IC50(AChE) = 1.90 ± 0.16 µM, IC50(BChE) = 0.084 ± 0.008 µM, and 13.6 ± 1.2% propidium displacement at 20 μM. Compounds possessed low activity against carboxylesterase, indicating likely absence of clinically unwanted drug-drug interactions. Kinetics were consistent with mixed-type reversible inhibition of both cholinesterases. Docking indicated binding to catalytic and peripheral AChE sites; peripheral site binding along with propidium displacement...
Bioorganic Chemistry, 2020
Bioorganic Chemistry, 2019
Conjugates of tacrine and 1,2,4-thiadiazole derivatives as new potential multifunctional agents f... more 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 (2019), doi:
Page 1. GABAA and GABAC Receptors: Molecular Modelling and QSAR Analysis of Selective Ligands Vla... more Page 1. GABAA and GABAC Receptors: Molecular Modelling and QSAR Analysis of Selective Ligands Vladimir A. Palyulin, Vladimir I. Chupakhin, Dmitry I. Osolodkin, Eugene V. Radchenko, Nikolay S. Zefirov Department of ...
We report the results of a collaborative QSAR modeling project between 15 teams to develop predic... more We report the results of a collaborative QSAR modeling project between 15 teams to develop predictive computational QSAR models of in vitro Ames mutagenicity induced by organic compounds. The Ames dataset consisted of 6542 compounds (after curation). In total, 32 predictive classification QSAR models were developed using different combinations of chemical descriptors and machine learning approaches, representing the most extensive combinatorial QSAR modeling study ever done in the cheminformatics field in public domain. The resulting consensus model had the highest external predictive power nearly reaching the experimental reproducibility of 85% for the Ames test. In addition, we found published evidence indicating that 31 of 130 outliers (29 mutagens and 2 non-mutagens) were erroneously annotated in the original dataset. This work presents a model of collaboration that integrates the expertise of participating laboratories to establish the best practices and most reliable solutions for difficult problems in chemical and computational toxicology
Third International School-Seminar "From Empirical to Predictive Chemistry" (April 5-7, 2018, Kazan, Russia): book of abstracts / ed. T.I. Madzhidov, V.A. Afonina, I.S. Antipin, 2018
IOP Conference Series: Materials Science and Engineering, 2020
The high sensitivity of modern techniques for lifetime detection opens new significant opportunit... more The high sensitivity of modern techniques for lifetime detection opens new significant opportunities for investigation of various processes in the biological media. Here, we report on the novel sub-class of cyanine dyes. We examined the effect of electronic coupling on the optical properties of the complex of the dye with the human serum albumin. TCSPC measurements of fluorescence decay provided evidence that the studied dye generates more than two kinds of complexes with albumin. It was established that the effect of “frozen structure” in complex changes the rate of photoisomerization way of the dye’s excited state degradation. Furthermore, by means of molecular docking, the experimentally proposed mechanism of complex formation and the existence of several binding sites were confirmed.
Doklady Biochemistry and Biophysics, 2006
Doklady Biochemistry and Biophysics, 2008
Doklady Biochemistry and Biophysics, 2007
Doklady Biochemistry and Biophysics, 2004
Doklady Biochemistry and Biophysics, 2005
AIP Conference Proceedings, 1995
Doklady Biochemistry and Biophysics, 2003
Doklady Biochemistry and Biophysics, 2004