Search Results - "Radchenko, Eugene"

Towards Deep Neural Network Models for the Prediction of the Blood-Brain Barrier Permeability for Diverse Organic Compounds by Radchenko, Eugene V, Dyabina, Alina S, Palyulin, Vladimir A

“…Permeation through the blood-brain barrier (BBB) is among the most important processes controlling the pharmacokinetic properties of drugs and other bioactive…”
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Machine Learning Prediction of Mycobacterial Cell Wall Permeability of Drugs and Drug-like Compounds by Radchenko, Eugene V, Antonyan, Grigory V, Ignatov, Stanislav K, Palyulin, Vladimir A

“…The cell wall of and related organisms has a very complex and unusual organization that makes it much less permeable to nutrients and antibiotics, leading to…”
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New Multifunctional Agents Based on Conjugates of 4-Amino-2,3-polymethylenequinoline and Butylated Hydroxytoluene for Alzheimer's Disease Treatment by Makhaeva, Galina F, Kovaleva, Nadezhda V, Rudakova, Elena V, Boltneva, Natalia P, Lushchekina, Sofya V, Faingold, Irina I, Poletaeva, Darya A, Soldatova, Yuliya V, Kotelnikova, Raisa A, Serkov, Igor V, Ustinov, Anatoly K, Proshin, Alexey N, Radchenko, Eugene V, Palyulin, Vladimir A, Richardson, Rudy J

“…New hybrids of 4-amino-2,3-polymethylenequinoline with different sizes of the aliphatic ring linked to butylated hydroxytoluene (BHT) by enaminoalkyl ( ) or…”
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Synthesis and Cytotoxic Activity of 1,2,4-Triazolo-Linked Bis-Indolyl Conjugates as Dual Inhibitors of Tankyrase and PI3K by Yakkala, Prasanna A., Panda, Samir R., Shafi, Syed, Naidu, V. G. M., Yar, M. Shahar, Ubanako, Philemon N., Adeyemi, Samson A., Kumar, Pradeep, Choonara, Yahya E., Radchenko, Eugene V., Palyulin, Vladimir A., Kamal, Ahmed

“…A series of new 1,2,4-triazolo-linked bis-indolyl conjugates (15a–r) were prepared by multistep synthesis and evaluated for their cytotoxic activity against…”
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Conformational Dynamics and Stability of Bilayers Formed by Mycolic Acids from the Mycobacterium tuberculosis Outer Membrane by Savintseva, Liana A, Steshin, Ilya S, Avdoshin, Alexander A, Panteleev, Sergey V, Rozhkov, Alexey V, Shirokova, Ekaterina A, Livshits, Grigory D, Vasyankin, Alexander V, Radchenko, Eugene V, Ignatov, Stanislav K, Palyulin, Vladimir A

“…Bilayers of mycolic acids (MAs) form the outer membrane of that has high strength and extremely low permeability for external molecules (including…”
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Discovery of Novel Tankyrase Inhibitors through Molecular Docking-Based Virtual Screening and Molecular Dynamics Simulation Studies by Berishvili, Vladimir P, Kuimov, Alexander N, Voronkov, Andrew E, Radchenko, Eugene V, Kumar, Pradeep, Choonara, Yahya E, Pillay, Viness, Kamal, Ahmed, Palyulin, Vladimir A

“…Tankyrase enzymes (TNKS), a core part of the canonical Wnt pathway, are a promising target in the search for potential anti-cancer agents. Although several…”
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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 by Makhaeva, Galina F., Kovaleva, Nadezhda V., Boltneva, Natalia P., Lushchekina, Sofya V., Rudakova, Elena V., Stupina, Tatyana S., Terentiev, Alexey A., Serkov, Igor V., Proshin, Alexey N., Radchenko, Eugene V., Palyulin, Vladimir A., Bachurin, Sergey O., Richardson, Rudy J.

“…[Display omitted] •New conjugates of tacrine with 1,2,4-thiadiazole derivatives were synthesized.•Extensive QM characterization revealed most stable forms of…”
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Novel potent bifunctional carboxylesterase inhibitors based on a polyfluoroalkyl-2-imino-1,3-dione scaffold by Makhaeva, Galina F., Lushchekina, Sofya V., Boltneva, Natalia P., Serebryakova, Olga G., Kovaleva, Nadezhda V., Rudakova, Elena V., Elkina, Natalia A., Shchegolkov, Evgeny V., Burgart, Yanina V., Stupina, Tatyana S., Terentiev, Alexey A., Radchenko, Eugene V., Palyulin, Vladimir A., Saloutin, Victor I., Bachurin, Sergey O., Richardson, Rudy J.

“…An expanded series of alkyl 2-arylhydrazinylidene-3-oxo-3-polyfluoroalkylpropionates (HOPs) 3 was obtained via Cu(OAc)2-catalyzed azo coupling. All were…”
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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 by Makhaeva, Galina F, Kovaleva, Nadezhda V, Boltneva, Natalia P, Lushchekina, Sofya V, Astakhova, Tatiana Yu, Rudakova, Elena V, Proshin, Alexey N, Serkov, Igor V, Radchenko, Eugene V, Palyulin, Vladimir A, Bachurin, Sergey O, Richardson, Rudy J

“…New hybrid compounds of 4-amino-2,3-polymethylene-quinoline containing different sizes of the aliphatic ring and linked to -tolylsulfonamide with alkylene…”
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Temperature-Induced Restructuring of Mycolic Acid Bilayers Modeling the Mycobacterium tuberculosis Outer Membrane: A Molecular Dynamics Study by Vasyankin, Alexander V, Panteleev, Sergey V, Steshin, Ilya S, Shirokova, Ekaterina A, Rozhkov, Alexey V, Livshits, Grigory D, Radchenko, Eugene V, Ignatov, Stanislav K, Palyulin, Vladimir A

“…The emergence of new drug-resistant strains of the tuberculosis pathogen (Mtb) is a new challenge for modern medicine. Its resistance capacity is closely…”
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Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information by Sushko, Iurii, Novotarskyi, Sergii, Körner, Robert, Pandey, Anil Kumar, Rupp, Matthias, Teetz, Wolfram, Brandmaier, Stefan, Abdelaziz, Ahmed, Prokopenko, Volodymyr V., Tanchuk, Vsevolod Y., Todeschini, Roberto, Varnek, Alexandre, Marcou, Gilles, Ertl, Peter, Potemkin, Vladimir, Grishina, Maria, Gasteiger, Johann, Schwab, Christof, Baskin, Igor I., Palyulin, Vladimir A., Radchenko, Eugene V., Welsh, William J., Kholodovych, Vladyslav, Chekmarev, Dmitriy, Cherkasov, Artem, Aires-de-Sousa, Joao, Zhang, Qing-You, Bender, Andreas, Nigsch, Florian, Patiny, Luc, Williams, Antony, Tkachenko, Valery, Tetko, Igor V.

“…The Online Chemical Modeling Environment is a web-based platform that aims to automate and simplify the typical steps required for QSAR modeling. The platform…”
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Free Energy Barriers for Passive Drug Transport through the Mycobacterium tuberculosis Outer Membrane: A Molecular Dynamics Study by Steshin, Ilya S, Vasyankin, Alexander V, Shirokova, Ekaterina A, Rozhkov, Alexey V, Livshits, Grigory D, Panteleev, Sergey V, Radchenko, Eugene V, Ignatov, Stanislav K, Palyulin, Vladimir A

“…The emergence of multi-drug-resistant tuberculosis strains poses a significant challenge to modern medicine. The development of new antituberculosis drugs is…”
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Bis-Amiridines as Acetylcholinesterase and Butyrylcholinesterase Inhibitors: N -Functionalization Determines the Multitarget Anti-Alzheimer's Activity Profile by Makhaeva, Galina F, Kovaleva, Nadezhda V, Boltneva, Natalia P, Rudakova, Elena V, Lushchekina, Sofya V, Astakhova, Tatiana Yu, Serkov, Igor V, Proshin, Alexey N, Radchenko, Eugene V, Palyulin, Vladimir A, Korabecny, Jan, Soukup, Ondrej, Bachurin, Sergey O, Richardson, Rudy J

“…Using two ways of functionalizing amiridine-acylation with chloroacetic acid chloride and reaction with thiophosgene-we have synthesized new homobivalent…”
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Virtual computational chemistry laboratory--design and description by Tetko, Igor V, Gasteiger, Johann, Todeschini, Roberto, Mauri, Andrea, Livingstone, David, Ertl, Peter, Palyulin, Vladimir A, Radchenko, Eugene V, Zefirov, Nikolay S, Makarenko, Alexander S, Tanchuk, Vsevolod Yu, Prokopenko, Volodymyr V

“…Internet technology offers an excellent opportunity for the development of tools by the cooperative effort of various groups and institutions. We have…”
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Diversity of AMPA Receptor Ligands: Chemotypes, Binding Modes, Mechanisms of Action, and Therapeutic Effects by Golubeva, Elena A, Lavrov, Mstislav I, Radchenko, Eugene V, Palyulin, Vladimir A

“…L-Glutamic acid is the main excitatory neurotransmitter in the central nervous system (CNS). Its associated receptors localized on neuronal and non-neuronal…”
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A Facile Approach to Bis(isoxazoles), Promising Ligands of the AMPA Receptor by Vasilenko, Dmitry A., Sadovnikov, Kirill S., Sedenkova, Kseniya N., Karlov, Dmitry S., Radchenko, Eugene V., Grishin, Yuri K., Rybakov, Victor B., Kuznetsova, Tamara S., Zamoyski, Vladimir L., Grigoriev, Vladimir V., Palyulin, Vladimir A., Averina, Elena B.

“…A convenient synthetic approach to novel functionalized bis(isoxazoles), the promising bivalent ligands of the AMPA receptor, was elaborated. It was based on…”
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5-Nitroisoxazoles in SNAr Reactions: A Novel Chemo- and Regioselective Approach to Isoxazole-Based Bivalent Ligands of AMPA Receptors by Vasilenko, Dmitry A., Temnyakova, Nadezhda S., Dronov, Sevastian E., Radchenko, Eugene V., Grishin, Yuri K., Gabrel’yan, Alexey V., Zamoyski, Vladimir L., Grigoriev, Vladimir V., Averina, Elena B., Palyulin, Vladimir A.

“…An efficient regioselective approach to novel functionalized bis(isoxazoles) with a variety of aromatic and aliphatic linkers was elaborated, based on the…”
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Novel Nanomolar Allosteric Modulators of AMPA Receptor of Bis(pyrimidine) Series: Synthesis, Biotesting and SAR Analysis by Sedenkova, Kseniya N, Zverev, Denis V, Nazarova, Anna A, Lavrov, Mstislav I, Radchenko, Eugene V, Grishin, Yuri K, Gabrel'yan, Alexey V, Zamoyski, Vladimir L, Grigoriev, Vladimir V, Averina, Elena B, Palyulin, Vladimir A

“…Positive allosteric modulators (PAMs) of AMPA receptors represent attractive candidates for the development of drugs for the treatment of cognitive and…”
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Influence of Descriptor Implementation on Compound Ranking Based on Multiparameter Assessment by Sosnina, Ekaterina A, Osolodkin, Dmitry I, Radchenko, Eugene V, Sosnin, Sergey, Palyulin, Vladimir A

“…Most of the common molecular descriptors have numerous different implementations. This can influence the results of compound prioritization based on the…”
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Combining Experimental and Computational Methods to Produce Conjugates of Anticholinesterase and Antioxidant Pharmacophores with Linker Chemistries Affecting Biological Activities Related to Treatment of Alzheimer's Disease by Makhaeva, Galina F, Kovaleva, Nadezhda V, Rudakova, Elena V, Boltneva, Natalia P, Lushchekina, Sofya V, Astakhova, Tatiana Y, Timokhina, Elena N, Serkov, Igor V, Proshin, Alexey N, Soldatova, Yuliya V, Poletaeva, Darya A, Faingold, Irina I, Mumyatova, Viktoriya A, Terentiev, Alexey A, Radchenko, Eugene V, Palyulin, Vladimir A, Bachurin, Sergey O, Richardson, Rudy J

“…Effective therapeutics for Alzheimer's disease (AD) are in great demand worldwide. In our previous work, we responded to this need by synthesizing novel drug…”
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