A5021971032- Computational Drug Discovery Methods
- Analytical Chemistry and Chromatography
- Analytical Methods in Pharmaceuticals
- Synthesis and biological activity
- Crystallization and Solubility Studies
- Microfluidic and Capillary Electrophoresis Applications
- Chromatography in Natural Products
- Pharmaceutical Economics and Policy
- Free Radicals and Antioxidants
- Protein purification and stability
- X-ray Diffraction in Crystallography
- Pesticide Residue Analysis and Safety
- Antimicrobial Peptides and Activities
- Phenothiazines and Benzothiazines Synthesis and Activities
- Pesticide Exposure and Toxicity
- Receptor Mechanisms and Signaling
- Organic Chemistry Cycloaddition Reactions
- thermodynamics and calorimetric analyses
- Antioxidant Activity and Oxidative Stress
- Cholinesterase and Neurodegenerative Diseases
- Treatment of Major Depression
- Erythropoietin and Anemia Treatment
- Chemical Reactions and Mechanisms
- Pharmacological Effects and Assays
- Pharmaceutical studies and practices
Gdańsk Medical University
2014-2025
University at Buffalo, State University of New York
2009
High-performance methods of testing drug candidates for properties pharmacokinetics and pharmacodynamics importance, in particular lipophilicity acidity, are necessary to overcome innovation stagnation the pharmaceutical industry. Reversed-phase high-performance liquid chromatography (RP HPLC) might be a unique tool determination both pKa apparent (pH-dependent) partition coefficient, applicable high-throughput analysis multicomponent mixtures, e.g., samples originating from automated...
Abstract Micellar liquid chromatography (MLC) is an analytical technique belonging to the wide range of reversed-phase chromatographic (RP-LC) separation techniques. MLC with use surfactant solutions above its critical micellar concentration (CMC) and addition organic modifiers currently important tool still growing theoretical considerations practical applications in pharmaceutical analysis drugs other biologically active compounds. The as alternative, relatively much faster comparison...
The lipophilicity of a molecule is well-recognized as crucial physicochemical factor that conditions the biological activity drug candidate. This study was aimed to evaluate isoxazolo[3,4-b]pyridine-3(1H)-ones and their N1-substituted derivatives, which demonstrated pronounced antifungal activities. Several methods, including reversed-phase thin layer chromatography (RP-TLC), reversed phase high-performance liquid (RP-HPLC), micellar electrokinetic (MEKC), were employed. Furthermore,...
In this study, we investigated the influence of molecular descriptors cationic lipopeptides on their antimicrobial activity and hemolytic properties. The quantitative structure–activity relationship structure–property models were constructed. antimicrobial, retention data used as dependent variable structural parameters independent ones. obtained results suggest that chromatographic indexes can be employed for prediction antibacterial present nonspecific interaction between erythrocytes...
The development of high-throughput methods for the estimation physicochemical and biological properties drug candidates is highly desired in pharmaceutical landscape. Affinity to plasma protein one most important properties, which should be taken under concern during design assessment future potential medicines. main goal this study was develop a quantitative retention-activity relationship model, with rationalized vivo silico approach predict affinity human serum albumin (HSA), proteins. To...
Vitamin A, an essential micronutrient, is integral to various biological processes crucial for organismal development and maintenance. Dietary sources of vitamin A encompass preformed retinol, retinyl esters, provitamin carotenoids. Retinoic acid (RA), a key component, plays pivotal roles in vision, cell proliferation, apoptosis, immune function, gene regulation. Drug repurposing, effective strategy identifying new therapeutic applications existing drugs, has gained prominence recent years....
Abstract The main goal of our study is the analysis data obtained from molecular modeling for a series imidazole derivatives that possess strong antifungal activity. research was designed to use artificial neural network (ANN) determine quantitative relationships between structural parameters and anti-Streptococcus pyogenes activity derivatives. ANN in association with structure-activity (QSAR) represents promising tool search drug candidates among practically unlimited number possible In...
Naturally occurring molecules are excellent sources of lead compounds. A series oleanolic acid (OA) derivatives previously synthesized in our laboratory, which show promising antitumor activity, have been analyzed terms lipophilicity evaluation applying chromatographic and computational approaches. Retention data obtained on three reversed-phase liquid chromatography stationary phases (RP-HPLC) immobilized artificial membrane (IAM-HPLC) were compared with methods using chemometric tools such...
A series of newly synthesized 1,3-purinodiones with potential anticonvulsant activity, exhibiting affinity to adenosine A(1) and/or A(2A) receptors, were subjected micellar LC (MLC) SDS as micelle-forming agent and n-propanol organic modifier. Two C18 silica-based columns employed in MLC: a particle one monolithic. In parallel, those derivatives also analyzed RP-LC on four an immobilized artificial membrane column. The correlations between the relevant logarithms retention factors analytes...
Pharmacological and physicochemical classification of the furan thiophene amide derivatives by multiple regression analysis partial least square (PLS) based on semi-empirical ab initio molecular modeling studies high-performance liquid chromatography (HPLC) retention data is proposed. Structural parameters obtained from PCM (Polarizable Continuum Model) method literature values biological activity (antiproliferative for A431 cells) expressed as LD50 examined was used to search relationships....
The development of screening methods for the estimation physicochemical, biological and pharmacokinetic properties new pharmaceutical agents at early stage drug discovery process is highly desirable. Due to inadequate many candidates are rejected during clinical trials. Among available methods, both chromatographic electrophoretic approaches have a well-established position. This work continuation our research focused on developing micellar electro-kinetic rapid assessment complex...
A set of 28 compounds with inhaled general anesthetics properties and the literature values their biological activity was used to search for relationships between structural parameters obtained from PCM (Polarizable Continuum Model) method. Ab initio calculations have been done molecules in vacuo also placed aquatic environment an organic solvent (ethanol). Finally data examined related multiparametric indicators using stepwise, progressive regression analysis principal component (PCA)...
A set of psychoactive drugs has been analyzed with the use quantitative structure-activity/property relationships methods. The purpose this study was to demonstrate both common and differentiating characteristics above-mentioned chemical compounds, physicochemical as well pharmacological based on quantum calculations selected biological activity data chromatographic retention parameters. During study, ab initio model molecular modeling performed PCA, FA, MLR types chemometric approach....
Background: Nitro-derivatives of heterocyclic compounds were used as active agents against pathogenic microorganisms. A set 4- and 5-nitroimidazole derivatives exhibiting antimicrobial activity was analyzed with the use Quantitative Structure-Activity Relationships (QSAR) method. The study included both in documented treatment those described experimental. Objective: purpose this to demonstrate common differentiating characteristics above-mentioned chemical alike physicochemically well...