A5050801978- Computational Drug Discovery Methods
- Analytical Chemistry and Chromatography
- Receptor Mechanisms and Signaling
- Histone Deacetylase Inhibitors Research
- Chemical Reactions and Isotopes
- Crystallization and Solubility Studies
- Pharmacogenetics and Drug Metabolism
- Protein Degradation and Inhibitors
- Analytical Methods in Pharmaceuticals
- Chromatography in Natural Products
- Cholinesterase and Neurodegenerative Diseases
- Synthesis and biological activity
- Protein Interaction Studies and Fluorescence Analysis
- Protein Kinase Regulation and GTPase Signaling
- Thermodynamic properties of mixtures
- Peptidase Inhibition and Analysis
- Chemical Reaction Mechanisms
- Click Chemistry and Applications
- Nicotinic Acetylcholine Receptors Study
- Genetics and Neurodevelopmental Disorders
- Microbial Natural Products and Biosynthesis
- Endometrial and Cervical Cancer Treatments
- Pharmacological Effects and Assays
- Melanoma and MAPK Pathways
- Chemical and Physical Properties in Aqueous Solutions
University of Belgrade
2017-2025
Deleted Institution
2019
Imidazoline I2 receptors (I2-IRs) are altered in Alzheimer's disease (AD) patients and associated with analgesia. I2-IRs not structurally described, their pharmacological characterization relies on modulation by highly affine ligands. Herein, we describe the synthesis of (3-phenylcarbamoyl-3,4-dihydro-2H-pyrrol-2-yl)phosphonates endowed relevant affinities for human brain tissues. The optimal ADME pharmacokinetic profile a selected compound, 12d, secured its vivo exploration senescence...
Antimicrobial resistance is a global threat, leading to an alarming increase in the prevalence of bacterial infections that can no longer be treated with available antibiotics. The World Health Organization estimates by 2050 up 10 million deaths per year could associated antimicrobial resistance, which would equal annual number cancer worldwide. To overcome this emerging crisis, novel anti-bacterial compounds are urgently needed. There two possible approaches fight against infections: a)...
The acid–base equilibria of cetirizine were investigated with and without the presence differently charged micelle-forming surfactants (anionic, cationic, nonionic). pKa values potentiometrically determined at 25 °C a constant ionic strength (0.1 M NaCl). Experimental data analyzed by applying computer program Hyperquad 5.2.15. Based on shift in ionization constants (∆pKa) micellar solutions against “pure” water under same conditions, effects micelles protolytic estimated. Applied caused all...
With the aim of simultaneously modulating epigenetic system and protein kinase pathway, we selected enzyme histone deacetylase (HDAC) Rho-associated kinases (ROCK) as desired targets to develop potential multitarget anticancer agents with additional antimetastatic properties. We report here rational design, synthesis, biological evaluation first-in-class HDAC/ROCK inhibitors in pancreatic ductal adenocarcinoma (PDAC) triple-negative breast cancer (TNBC). A molecular docking study performed...
Human papillomaviruses (HPV) are the most common sexually transmitted pathogens worldwide, leading to infections with a wide range of clinical manifestations: from benign conditions different types cancer in women and men as well. Cervical is highly correlated persistent high-risk-HPV (HR-HPV) infection, which key factor emergence 99.99% cervical cases. The effective way prevent HPV-related cancers vaccination. There three available prophylactic HPV vaccines: bivalent, quadrivalent...
The aim of this study was to develop a novel reversed-phase high-performance liquid chromatography (RP-HPLC) method for efficient separation ivabradine and its 11 impurities. Similar polarity impurities in the sample mixture made optimization challenging accomplishable only when different chemometric tools, such as principal component analysis (PCA), Box–Behnken design (BBD), desirability function multicriteria approach, were employed. presence 3 positional isomers (impurities III, V, VI),...
Dopamine is an important neurotransmitter in the human brain and its altered concentrations can lead to various neurological diseases. We studied binding of novel compounds at dopamine D2 (D2 R) D3 (D3 receptor subtypes, which belong -like family. The synthesis, silico, vitro characterization 10 ligands were performed. Novel docked into R crystal structures examine precise mode. A quantum mechanics/molecular mechanics study was performed gain insights nature intermolecular interactions...
Alterations in the actin cytoskeleton correlates to tumor progression and affect critical cellular processes such as adhesion, migration invasion. Rho-associated coiled-coil-containing protein kinases (ROCK1 ROCK2), important regulators of cytoskeleton, are frequently overexpressed various malignancies. The aim this study was therefore identify key structural features ROCK1/ROCK2 inhibitors using computer-aided drug design (CADD) approaches. In addition, new developed ROCK provided a...
Humanity is facing a vast prevalence of neurodegenerative diseases, with Alzheimer's disease (AD) being the most dominant, without efficacious drugs, and only few therapeutic targets identified. In this scenario, we aim to find molecular entities that modulate imidazoline I2 receptors (I2-IRs) have been pointed out as relevant in AD. work, explored structural modifications well-established I2-IR ligands, giving access derivatives an imidazole-linked heterocycle common key feature. We report...
The 46th EuroCongress on Drug Synthesis and Analysis (ECDSA-2017) was arranged within the celebration of 65th Anniversary Faculty Pharmacy at Comenius University in Bratislava, Slovakia from 5–8 September 2017 to get together specialists medicinal chemistry, organic synthesis, pharmaceutical analysis, screening bioactive compounds, pharmacology drug formulations; promote exchange scientific results, methods ideas; encourage cooperation between researchers all over world. topic conference,...
The ligands of the imidazoline and α-adrenergic receptors are mainly guanidine derivatives, known as centrally-acting antihypertensives compounds with potential use in various neurological disorders. extent their ionisation has a major influence on behaviour different analytical systems. main objective this work was to compare mechanism chromatographic retention electrophoretic mobility under acidic, neutral basic conditions. Multiple Linear Regression Partial Least Squares were applied for...
Numerous studies suggest that common genetic and epigenetic factors such as p53, histone deacetylase (HDAC), brain-derived neurotrophic factor (BDNF), the (Ataxia Telangiectasia mutated) ATM gene, cyclin-dependent kinase 5 (CDK5), glycogen synthase 3 (GSK3) altered expression of microRNA (miRNA) play a crucial role in cancer neurodegeneration. As there is growing evidence aberrations neurological diseases lead to complex pathophysiological changes, simultaneous targeting other related...
Xanthene derivatives have become a group of molecules great importance in discovering new anticancer drugs. Recent studies our performed on xanthen-3-one and xanthen-1,8-dione shown their antiproliferative activity HeLa cervical cell lines. Obtained IC50 values together with calculated molecular descriptors were subjected to Quantitative Structure–Activity Relationship (QSAR) study order identify the most relevant features responsible for observed compounds. Partial least square statistical...
Influence of nine different solvents, either alone or in a mixture, on the retention behavior ziprasidone and its five impurities were examined by normal-phase thin-layer chromatography. Migration distances compounds obtained under chromatographic conditions correlated with calculated mobile phase properties, such as Snyder polarity Hansen solubility. Linear second-order polynomial relationships high correlation coefficients established between investigated variables. The mathematical...
Darija Obradovića, Dušan Jovanovića, Sunčica Pešića, Jovana Tomića, Slavica Oljačića, Katarina Nikolića & Danica Agbabaa*a Department of Pharmaceutical Chemistry, University Belgrade - Faculty Pharmacy, Belgrade, Serbia
The protolytic equilibria of bilastine were studied experimentally and theoretically. pKa values determined potentiometrically at a constant ionic strength (0.1 M NaCl) temperature 25 °C. Energy calculation the optimized structures equilibrium forms was performed B3LYP/6-31G (d,p) level Density Functional Theory (DFT). results theoretical study helped to define ionization profile assign corresponding ionizable groups.
Overexpression of Rho-associated protein kinases has been associated with various diseases, including tumors. None the approved ROCK inhibitors are used for cancer treatment. However, some them have shown to anti-tumor potential. The main objective this study was develop novel ROCK1 using structure-based method, molecular docking, and prediction pharmacokinetic properties ADMET predictor. key interactions that strongly correlate activity hydrogen bonds between amino acid residues Met156,...
Rho-associated coiled-coil kinases (ROCKs) are involved in essential cellular functions such as adhesion, contraction, motility, proliferation, and cell survival/apoptosis. Four ROCK inhibitors have already been approved by the FDA used to treat glaucoma (ripasudil netarsudil), cerebral vasospasm (fasudil), graft-versus-host disease (belumosudil). Recent studies focused on exploring role of kinase cancer treatment development new inhibitors. The main objective this study was identify...
Creation of a statistically reliable 3D-QSAR (Quantitative Structure Activity Relationships) model enables definition the structure pharmacophore for antagonists serotonin 5-HT2A receptors and selection key molecular determinants design new antagonists. A study was applied on series 50 receptors. The data set is divided into training set, composed 33 compounds, test containing 14 molecules. used to build model, while validation. This performed by use Pentacle 1.07 programs. Obtained...
The human serum albumin (HSA) is well known for its extraordinary binding capacity both endogenous and exogenous compounds, including a wide range of drugs. goal our investigation was to evaluate the distribution process 15 CNS active compounds. drug-plasma protein interaction evaluated under simulative physiological conditions on HSA-based stationary phase by using mixture Sørensen phosphate buffer (pH 7.40) acetonitrile modifier as mobile (84:16 v/v). retention parameters (k) were used...