A5090707029- Computational Drug Discovery Methods
- Free Radicals and Antioxidants
- Analytical Chemistry and Chromatography
- Chemical Reaction Mechanisms
- Chemical Thermodynamics and Molecular Structure
- Photochemistry and Electron Transfer Studies
- RNA modifications and cancer
- Spectroscopy and Quantum Chemical Studies
- Chemistry and Chemical Engineering
- Protein Structure and Dynamics
- Molecular Junctions and Nanostructures
- Various Chemistry Research Topics
- Nerve injury and regeneration
- Ionic liquids properties and applications
- Machine Learning in Materials Science
- Synthesis and biological activity
- Molecular spectroscopy and chirality
- Advanced Chemical Physics Studies
- DNA and Nucleic Acid Chemistry
- Spectroscopy and Chemometric Analyses
- Surfactants and Colloidal Systems
- Cancer-related gene regulation
- Cancer-related molecular mechanisms research
- Organic Chemistry Cycloaddition Reactions
- Synthesis and Reactions of Organic Compounds
University of Tartu
2016-2025
Tallinn University of Technology
2005-2016
University of Florida
1999-2011
Weatherford College
2011
University of North Texas
2008
Romanian Academy
2008
Semmelweis University
2007
University of Szeged
2003-2006
Hungarian Academy of Sciences
2006
Eötvös Loránd University
2006
Chemical modifications of RNA provide an additional, epitranscriptomic, level control over cellular functions. N-6-methylated adenosines (m6As) are found in several types RNA, and their amounts regulated by methyltransferases demethylases. One the most important enzymes catalyzing generation m6A on mRNA is trimer N-6-methyltransferase METTL3-14-WTAP complex. Its activity has been linked to such critical biological processes as cell differentiation, proliferation, death.We used silico-based...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTTheoretical treatment of solvent effects on electronic spectroscopyMati M. Karelson and Michael C. ZernerCite this: J. Phys. Chem. 1992, 96, 17, 6949–6957Publication Date (Print):August 1, 1992Publication History Published online1 May 2002Published inissue 1 August 1992https://pubs.acs.org/doi/10.1021/j100196a019https://doi.org/10.1021/j100196a019research-articleACS PublicationsRequest reuse permissionsArticle Views548Altmetric-Citations309LEARN...
Recent claims that linear relationships exist between energetic, geometric, and magnetic criteria of aromaticity are shown to be invalid for any representative set heteroaromatics in which the number heteroatoms varies.
ADVERTISEMENT RETURN TO ISSUEArticleNEXTStructurally Diverse Quantitative Structure−Property Relationship Correlations of Technologically Relevant Physical PropertiesAlan R. Katritzky, Uko Maran, Victor S. Lobanov, and Mati KarelsonView Author Information Center for Heterocyclic Compounds, Department Chemistry, University Florida, P.O. Box 117200, Gainesville, Florida 32611-7200, Tartu, Jakobi Street 2, Tartu 51014, Estonia, 3-Dimensional Pharmaceuticals, Inc., 665 Stockton Drive, Suite 104,...
A quantitative structure−property relationship (QSPR) treatment of the normal boiling points was performed for a structurally wide variety organic compounds using CODESSA (comprehensive descriptors structural and statistical analysis) technique. highly significant two-parameter correlation (R2 = 0.9544, s 16.2 K) employs just two molecular parameters, bulk cohesiveness descriptor, GI1/3, area-weighted surface charge hydrogen-bonding donor atom(s) in molecule. more refined QSPR model (with R2...
The importance of melting points in characterization, the estimation other physical properties and toxicity, practical applications such as ionic liquids is summarized, are difficulties systematic treatment terms QSPR. Classical correlations congeneric diverse sets discussed together with group contribution methods, combined approaches, computer simulations.
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTPrediction of Gas Chromatographic Retention Times and Response Factors Using a General Qualitative Structure-Property Relationships TreatmentAlan R. Katritzky, Elena S. Ignatchenko, Richard A. Barcock, Victor Lobanov, Mati. KarelsonCite this: Anal. Chem. 1994, 66, 11, 1799–1807Publication Date (Print):June 1, 1994Publication History Published online1 May 2002Published inissue 1 June...
The melting points of several imidazolium-based ionic liquids or liquid analogues were correlated using the CODESSA program in order to develop predictive tools for determination suitable salts. data set consisted point (degrees C) 104 substituted imidazolium bromides divided on basis N-substituents into three subsets: A-57 compounds, B-29 and C-18 compounds. 45 benzimidazolium form D. Five-parameter correlations obtained (i) A with R2 = 0.7442, (ii) B 0.7517, (iii) D 0.6899, while C was a...
A quantitative structure−property relationship study was performed on the critical micelle concentration (cmc) of nonionic surfactants using CODESSA program. known correlation between logarithm cmc and counts linear alkane carbon atoms ethoxy groups in alkyl ethoxylates improved (R2 = 0.996) by adding cross terms these molecular descriptors. general three-parameter developed for a diverse set 77 0.984) employing topological descriptors calculated hydrophobic fragment surfactant molecule. The...
The glial cell line-derived neurotrophic factor (GDNF) family ligands (GFLs) support the survival and functioning of various neuronal populations. Thus, they could be attractive therapeutic agents against a multitude neurodegenerative diseases caused by progressive death GFLs responsive neurons. Small-molecule BT13 BT18 show an effect on GDNF receptor GFRα1 RET tyrosine kinase RetA function. their potential binding sites interactions were explored in GDNF–GFRα1–RetA complex using molecular...
The RNA 6-N-methyladenosine (m6A) demethylase ALKBH5 has been shown to be oncogenic in several cancer types, including leukemia and glioblastoma. We present here the target-tailored development first evaluation of antiproliferative effects new inhibitors. Two compounds, 2-[(1-hydroxy-2-oxo-2-phenylethyl)sulfanyl]acetic acid (3) 4-{[(furan-2-yl)methyl]amino}-1,2-diazinane-3,6-dione (6), with IC
Mesencephalic astrocyte-derived neurotrophic factor (MANF) is an endoplasmic reticulum (ER)-located protein with cytoprotective effects in neurons and pancreatic β cells vitro models of neurodegeneration diabetes vivo. However, the exact mode MANF action has remained elusive. Here, we show that directly interacts ER transmembrane unfolded response (UPR) sensor IRE1α, identify binding interface between IRE1α. The expression wild-type MANF, but not its IRE1α binding-deficient mutant,...
In an attempt to develop predictive tools for the determination of new ionic liquid solvents, QSPR models melting points 126 structurally diverse pyridinium bromides in temperature range 30-200 degrees C were developed with CODESSA program. Six- and two-descriptor equations squared correlation coefficients (R(2)) 0.788 0.713, respectively, are reported temperatures. The illustrate importance information content indices, total entropy, average nucleophilic reactivity index N atom.
A quantitative structure property relationship study of the flash point a diverse set 271 compounds provided general three-parameter QSPR model (R(2) = 0.9020, R(2)(cv) 0.8985, s 16.1). Use experimental boiling as descriptor gives three-descriptor equation with R(2) 0.9529. predicted by four-parameter reported value 0.9247.
The vapor pressures and the aqueous solubilities of 411 compounds with a large structural diversity were investigated using quantitative structure−property relationship (QSPR) approach. A five-descriptor equation squared correlation coefficient (R2) 0.949 for pressure six-descriptor R2 0.879 solubility obtained. All descriptors derived solely from chemical structure compounds. QSPR equations allow reliable prediction water−air partition coefficients.
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTAM1 calculations of reaction field effects on the tautomeric equilibria nucleic acid pyrimidine and purine bases their 1-methyl analogsAlan R. Katritzky Mati KarelsonCite this: J. Am. Chem. Soc. 1991, 113, 5, 1561–1566Publication Date (Print):February 1, 1991Publication History Published online1 May 2002Published inissue 1 February 1991https://pubs.acs.org/doi/10.1021/ja00005a017https://doi.org/10.1021/ja00005a017research-articleACS...
Abstract AM1 and PM3 semiempirical calculations are reported for the solvent effects on tautomeric equilibria of 2‐pyridone/2‐hydroxypyridine 4‐pyridone/4‐hydroxypyridine in gas phase solution. The were investigated by self‐consistent reaction field (SCRF) theory implemented AMPAC MOPAC program two different ways: one which all relaxation is included quantum mechanics total energy must be corrected change energy, method A; a second directly includes this term, B. calculated (AM1, A)...
This review deals mainly with the prototropic side chain tautomerism of heteroaromatic compounds. Particular reference is made to molecular orbital calculations equilibrium constants
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTQuantitative predictions of tautomeric equilibria for 2-, 3-, and 4-substituted pyridines in both the gas phase aqueous solution: combination AM1 with reaction field theoryMati M. Karelson, Alan R. Katritzky, Miroslaw Szafran, Michael C. ZernerCite this: J. Org. Chem. 1989, 54, 26, 6030–6034Publication Date (Print):December 1, 1989Publication History Published online1 May 2002Published inissue 1 December...