A5002569691- Computational Drug Discovery Methods
- Advanced Glycation End Products research
- Asymmetric Hydrogenation and Catalysis
- Synthetic Organic Chemistry Methods
- Organophosphorus compounds synthesis
- Cholinesterase and Neurodegenerative Diseases
- Natural Antidiabetic Agents Studies
- Organometallic Complex Synthesis and Catalysis
- Catalytic C–H Functionalization Methods
- Sulfur-Based Synthesis Techniques
- Catalytic Cross-Coupling Reactions
- Synthesis and biological activity
- Catalytic Alkyne Reactions
- Analytical Chemistry and Chromatography
- Macrophage Migration Inhibitory Factor
- Bioactive Compounds and Antitumor Agents
- Chromatography in Natural Products
- Chemical Synthesis and Reactions
- Peptidase Inhibition and Analysis
- Biochemical effects in animals
- Flavonoids in Medical Research
- Organic Chemistry Cycloaddition Reactions
- Healthcare Systems and Public Health
- Neurological Disorders and Treatments
- Bioinformatics and Genomic Networks
Volgograd State Medical University
2017-2024
Ministry of Health of the Russian Federation
2021
Lomonosov Moscow State University
1998-2010
The catalytic addition of Ph2PH to phenylacetylene regioselectively leads the Ph2P-CH=CHPh isomer with Pd(PPh3)4 in acetonitrile and Ph2P-C(Ph)=CH2 Ni(acac)2/(EtO)2P(O)H benzene. High selectivity were also obtained for t BuC≡CH PhC≡CPh.
Anxiety disorders are one of the most common mental health pathologies in world. They require searc h and development novel effective pharmacologically active substances. Thus, new approaches to search for anxiolytic substances by artificial intelligence methods is an important area modern bioinformatics pharmacology. In this work, a multi-target model dependence activity chemical compounds on their integral affinity relevant target proteins based correlation convolution multiple docking...
Based on the methodology of artificial neural networks, models describing dependence level RAGE inhibitory activity affinity compounds for target proteins RAGE-NF-kB signal pathway have been costructed. A validated database structures and levels 183 known compounds, which were tested was formed. The analysis AGE-RAGE signaling pathways carried out, 14 key nodes found, 34 relevant identified. 66 valid 3D 22 chain compiled. Ensemble molecular docking inhibitors into sites performed minimum...
An algorithm for matrix convolution of the energy spectrum multiple docking ligands into relevant target proteins is presented. Using anxiolytic activity as an example, a multi-target 22 convolutional variables was performed. methods ANOVA, discriminant analysis and neural network analysis, high statistical significance using obtained assessing integral affinity to set biotargets shown. As result, new method constructing networks in silico search pharmacologically active substances based on...
For 14 main nodes of the RAGE-NF-kB signaling pathway 34 types monofunctional proteins, subunits and isoforms have been identified that are related to development pathies in diabetes mellitus Alzheimer's disease. human, 583 experimental X-ray 1668 theoretical 3D models these biotargets were found, a primary verification their validity was performed. signal database 826 adequate model protein-targets Homo sapiens has formed.
Using a neural network model based on docking, among 87 new synthesized substances of ten structurally diverse chemical classes, compounds with predicted high RAGE-inhibitory activity were found, and for these by means QikProp, PASS programs on-line resources admetSAR, pkCSM, SwissADME ADMET-PreServ consensus in silico estimation 14 pharmacokinetic ADMET characteristics was carried out. Based indicators, integral estimates preferences calculated favorable properties identified.
Abstract For see ChemInform in Full Text.
RAGE signal transduction via the RAGE-NF-κB signaling pathway is one of mechanisms inflammatory reactions that cause severe complications in diabetes mellitus. inhibitors are promising pharmacological compounds require development new predictive models. Based on methodology artificial neural networks, consensus ensemble network multitarget model has been constructed. This describes dependence level inhibitory activity affinity for 34 target proteins pathway. For this purpose an expanded...
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Scientific relevance. Studies of the toxicological and pharmacokinetic properties medicinal compounds are a crucial stage preclinical research; unsatisfactory results may invalidate further drug development. Therefore, development in silico methods for preliminary pre-experimental assessment is relevant task. Aim. The study aimed to review current approaches prediction absorption, distribution, metabolism, excretion, toxicity (ADMET) parameters pharmacologically active compounds, particular,...
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The virtual screening of RAGE inhibitory activity for 87 novel synthesized compounds 10 structurally different chemical classes using neural network model on base docking was carried out. According prediction, 26 potential active structures were found. By means Microcosm ADMET system and online resources GUSAR, admetSAR, pkCSM ProTox, the consensus estimation in silico LD50 values rats orally most prospective performed toxicity determined. It shown that all predicted have been belonged to 4...
Методом искусственных нейронных сетей построены три классификационные мультитаргетные модели RAGE-ингибирующей активности химических соединений и выполнен анализ их чувствительности. Путем консенсусного объединения параметров чувствительности входных нейронов, среди 34 белков сигнального пути RAGE–NF-kB выявлены наиболее значимые мишени, существенно влияющие на формирование RAGE-ингибирующего эффекта. Показано, что консенсус показателей чувствительности, вычисленных для нескольких...