276 results on '"Pitucha, Monika"'
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2. Triazole-based Mn(II), Fe(II), Ni(II), Cu(II) and Zn(II) complexes as potential anticancer agents – Physicochemical properties, in silico predictions and in vitro activity
3. Structure-activity relationship and cytotoxicity of the new thiosemicarbazide derivatives and their Cu(II) complexes against prostate and melanoma cancer cells
4. Thermal analysis, antimicrobial and antioxidant studies of thiosemicarbazone derivatives
5. Newly synthesized derivatives with a thiosemicarbazide group reduce the viability of cancer cell lines. Acute toxicity assessment in Zebrafish (Danio rerio) early life stages
6. Novel phenoxyacetylthiosemicarbazide derivatives as novel ligands in cancer diseases
7. Revisiting the Role of B-RAF Kinase as a Therapeutic Target in Melanoma
8. Allosteric modulation of dopamine D2L receptor in complex with Gi1 and Gi2 proteins: the effect of subtle structural and stereochemical ligand modifications
9. Polymer microspheres modified with pyrazole derivatives as potential agents in anticancer therapy – Preliminary studies
10. Structure-Activity Relationship and Cytotoxicity of the New Thiosemicarbazide Derivatives and Their Cu(Ii) Complexes Against Prostate and Melanoma Cancer Cells
11. Synthesis and structural study of some N-acyl-4-allylsemicarbazides and the product of their cyclization with a potential antimicrobial activity
12. The chromatographic determination of the lipophilicity of newly synthesized aromatic-heterocyclic carbohydrazone derivatives with potential antibacterial and antituberculosis activities.
13. N-Substituted 2-(Benzenosulfonyl)-1-Carbotioamide Derivatives Exert Antimicrobial and Cytotoxic Effects via Aldehyde Dehydrogenase Pathway: Synthesis, In Silico and In Vitro Studies
14. Newly synthesized derivatives with a thiosemicarbazide group reduce the viability of cancer cell lines. Acute toxicity assessment in Zebrafish (Danio rerio) early life stages
15. Retention Behavior of Anticancer Thiosemicarbazides in Biomimetic Chromatographic Systems and In Silico Calculations
16. Novel thiosemicarbazide derivatives with 4-nitrophenyl group as multi-target drugs: α-glucosidase inhibitors with antibacterial and antiproliferative activity
17. Thermal and spectroscopic studies of 2,3,5-trisubstituted and 1,2,3,5-tetrasubstituted indoles as non-competitive antagonists of GluK1/GluK2 receptors
18. Design, synthesis, structure elucidation and in vitro antiviral and antimicrobial evaluation
19. Evaluation of developmental toxicity in zebrafish embryos and antiproliferative potential against human tumor cell lines of new derivatives containing 4-nitrophenyl group
20. Synthesis and structure of new 1-cyanoacetyl-4-arylsemicarbazide derivatives with potential anticancer activity
21. RP-HPLC analysis and in vitro identification of antimycobacterial activity of novel thiosemicarbazides and 1,2,4-triazole derivatives
22. New Derivatives of 5-((1-Methyl-Pyrrol-2-yl) Methyl)-4-(Naphthalen-1-yl)-1,2,4-Triazoline-3-Thione and Its Coordination Compounds with Anticancer Activity
23. Terminal Phenoxy Group as a Privileged Moiety of the Drug Scaffold—A Short Review of Most Recent Studies 2013–2022
24. Experimental and computational studies on the tautomerism of N-substituted 3-amino-5-oxo-4-phenyl-1H-pyrazolo-1-carboxamides with antibacterial activity
25. Synthesis, antibacterial and antiproliferative potential of some new 1-pyridinecarbonyl-4-substituted thiosemicarbazide derivatives
26. New Potential Agents for Malignant Melanoma Treatment—Most Recent Studies 2020–2022
27. Antitumor Activity and Physicochemical Properties of New Thiosemicarbazide Derivative and Its Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) Complexes
28. Experimental and Computational Structural Studies of 2,3,5-Trisubstituted and 1,2,3,5-Tetrasubstituted Indoles as Non-Competitive Antagonists of GluK1/GluK2 Receptors
29. 5-Methoxy-1-methyl-2-{[4-(2-hydroxyphenyl)piperazin-1-yl]methyl}-1Hindole (KAD22) with Antioxidant Activity
30. The crystal structure of methyl N-(4-bromophenyl)carbamate, C8H8BrNO2
31. Usefulness of Thin-Layer Chromatography for the Prediction of High-Performance Liquid Chromatographic Retention Behavior of New 1,2,4-Triazole and Thiosemicarbazide Derivatives
32. Potential Anticancer Agents against Melanoma Cells Based on an As-Synthesized Thiosemicarbazide Derivative
33. Experimental and theoretical investigations on the keto–enol tautomerism of 4-substituted 3-[1-methylpyrrol-2-yl)methyl]-4,5-dihydro-1 H-1,2,4-triazol-5-one derivatives
34. The crystal structure of 4-allyl-5-benzyl-2,4-dihydro-3H-1,2,4-triazol-3-one, C12H13N3O
35. Synthesis, experimental and theoretical investigations of some new 4,4′-bis(3-substituted-4,5-dihydro-1 H-1,2,4-triazol-5-one-4-yl)diphenylmethane derivatives
36. Cytotoxic Activity against A549 Human Lung Cancer Cells and ADMET Analysis of New Pyrazole Derivatives
37. Synthesis and RP HPLC studies of biologically active semicarbazides and their cyclic analogues 1,2,4-triazol-3-ones
38. Synthesis and antinociceptive activity of 4,4′-bis(1-substituted-semicarbazidyl)diphenylmethane and 4,4′-bis(5-substituted-2,4-dihydro-3-oxo-3H-1,2,4-triazol-4-yl)diphenylmethane derivatives
39. In Vitro Screening of Some Heterocyclic Compounds Against Human ABHD6 and ABHD12 Hydrolases
40. Allosteric modulation of dopamine D2L receptor in complex with Gi1 and Gi2 proteins: the effect of subtle structural and stereochemical ligand modifications.
41. Influence of Complexation of Thiosemicarbazone Derivatives with Cu (II) Ions on Their Antitumor Activity against Melanoma Cells
42. Spectroscopic Study of the Molecular Structure of the New Hybrid with a Potential Two-Way Antibacterial Effect
43. New Application of 1,2,4-Triazole Derivatives as Antitubercular Agents. Structure, In Vitro Screening and Docking Studies
44. Anticancer Screening and Structure Activity Relationship Study of Some Semicarbazides and 1,2,4-Triazolin-5-ones
45. Antioxidant Evaluation of Some Semicarbazide, 1,2,4-Triazolone and Pyrazolone Derivatives
46. Synthesis, Spectral, Thermal and Biological Studies of 4-Cyclohexyl-3-(4-nitrophenyl)methyl-1,2,4-triazolin-5-thione and Its Copper(II) Coordination Compound, [CuCl2(H2O)2L2]
47. 1,2,4-Triazolin-5-thione derivatives with anticancer activity as CK1γ kinase inhibitors
48. 2,4-Dichlorophenoxyacetic Thiosemicarbazides as a New Class of Compounds against Stomach Cancer Potentially Intercalating with DNA
49. Allosteric modulation of dopamine D2Lreceptor in complex with Gi1and Gi2proteins: the effect of subtle structural and stereochemical ligand modifications
- Abstract
Background: Allosteric modulation of G protein-coupled receptors (GPCRs) is nowadays one of the hot topics in drug discovery. In particular, allosteric modulators of D
2 receptor have been proposed as potential modern therapeutics to treat schizophrenia and Parkinson’s disease. Methods: To address some subtle structural and stereochemical aspects of allosteric modulation of D2 receptor, we performed extensive in silico studies of both enantiomers of two compounds (compound 1and compound 2), and one of them (compound 2) was synthesized as a racemate in-house and studied in vitro. Results: Our molecular dynamics simulations confirmed literature reports that the R enantiomer of compound 1is a positive allosteric modulator of the D2L receptor, while its S enantiomer is a negative allosteric modulator. Moreover, based on the principal component analysis (PCA), we hypothesized that both enantiomers of compound 2behave as silent allosteric modulators, in line with our in vitro studies. PCA calculations suggest that the most pronounced modulator-induced receptor rearrangements occur at the transmembrane helix 7 (TM7). In particular, TM7 bending at the conserved P7.50 and G7.42 was observed. The latter resides next to the Y7.43, which is a significant part of the orthosteric binding site. Moreover, the W7.40 conformation seems to be affected by the presence of the positive allosteric modulator. Conclusions: Our work reveals that allosteric modulation of the D2L receptor can be affected by subtle ligand modifications. A change in configuration of a chiral carbon and/or minor structural modulator modifications are solely responsible for the functional outcome of the allosteric modulator. Graphical abstract:
50. Application of FTIR Method for the Assessment of Immobilization of Active Substances in the Matrix of Biomedical Materials
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