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An increasing number of docking/scoring programs are available that use different sampling and scoring algorithms. A reliable scoring function is the crucial element of such approaches. Comparative studies are needed to evaluate their current capabilities. DOCK4 with force field and PMF scoring as well as FlexX were used to evaluate the predictive power of these docking/scoring approaches to identify the correct binding mode of 61 MMP-3 inhibitors in a crystal structure of stromelysin and also to rank them according to their different binding affinities. It was found that DOCK4/PMF scoring performs significantly better than FlexX and DOCK4/FF in both ranking ligands and predicting their binding modes. Most notably, DOCK4/PMF was the only scoring/docking approach that found a significant correlation between binding affinity and predicted score of the docked inhibitors. However, comparing only those cases where the correct binding mode was identified (scoring highest among sampled poses), FlexX showed the best `fine tuning' (lowest rmsd) in predicted binding modes. The results suggest that not so much the sampling procedure but rather the scoring function is the crucial element of a docking program. 相似文献
3.
Maciej PisklakFranciszek Herold Romana Anulewicz-OstrowskaIwona Wawer 《Journal of Molecular Structure》2002,605(1):85-92
13C cross-polarisation magic angle spinning NMR data have been reported for four derivatives of 4-aryl-octahydro-pyrido[1,2-c]pyrimidine-1,3-dione and the X-ray diffraction data for two (with 2′-Me and 2′-OMe). The crystal structures show the presence of centrosymmetric cyclic dimers with intermolecular C1O?H-N or C3O?H-N hydrogen bonds, the configuration at the chiral centres (C4 and C4a) was determined as RR (SS). The twisting of aromatic ring at C4 with respect to the pyrido[1,2-c]pyrimidine skeleton is about 68-109°. 相似文献
4.
Dr. Luca Scapinello Sara Grecchi Dr. Sergio Rossi Prof. Fabiana Arduini Dr. Serena Arnaboldi Prof. Andrea Penoni Dr. Roberto Cirilli Prof. Patrizia Romana Mussini Prof. Tiziana Benincori 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(52):13190-13202
A family of inherently chiral electroactive selectors based on the 2,2’-biindole atropisomeric scaffold, of easy synthesis and modulable functional properties, is studied in cascade in two enantioselection contexts. They are at first investigated as probes in enantioselective HPLC, studying molecular structure and temperature effects, and achieving very efficient semipreparative enantioseparation. The enantiomers thus obtained, of remarkable chiroptical features (optical rotation as well as circular dichroism), are successfully applied as selectors in chiral voltammetry in different media for discrimination of the enantiomers of chiral electroactive probes, either by conversion into enantiopure electroactive electrode surfaces by electrooligomerization on glassy carbon substrate (the two monomers with shorter alkyl chains), or as chiral additive in achiral ionic liquid (the monomer with longest alkyl chains). Discrimination is conveniently and reproducibly achieved in terms of significant potential differences for the two enantiomers, specularly inverting either probe or selector configuration. In one case successful discrimination is also observed with the two probe enantiomers concurrently present, either as racemate or with enantiomeric excesses, neatly accounted for by the peak current ratios. 相似文献
5.
Kolar Tjaša Mušič Branka Korošec Romana Cerc Kokol Vanja 《Cellulose (London, England)》2021,28(14):9441-9460
Cellulose - Differently structured aluminum (tri/mono) hydroxide (Al(OH)3 /AlO(OH)) nanoparticles were prepared and used as thermal-management additives to microfibrillated cellulose (MFC),... 相似文献
6.
Cristina Bucur Romana Cerc Korošec Mihaela Badea Larisa Calu Mariana Carmen Chifiriuc Nicoleta Grecu Nicolae Stanică Dana Marinescu Rodica Olar 《Journal of Thermal Analysis and Calorimetry》2013,113(3):1287-1295
Novel complexes of type M2LCl4·nH2O (M: Ni, n = 4; M: Cu, n = 2.5 and M: Zn, n = 1.5; L: ligand resulted from 1,3-phenylenediamine, 3,6-diazaoctane-1,8-diamine, and formaldehyde one-pot condensation) were synthesized and characterized. The ligand was also isolated and characterized. The complexes features have been assigned from microanalytical, electrospray ionization tandem mass spectrometry, IR, UV–vis, 1H NMR, and EPR spectra as well as magnetic data at room temperature. Simultaneous thermogravimetric/dynamic scanning calorimetry/evolved gas analysis measurements were performed to evidence the nature of the gaseous products formed in each step. Processes as water elimination, fragmentation, and oxidative degradation of the organic ligand as well as chloride elimination were observed during the thermal decomposition. The final product of decomposition was metal(II) oxide except for copper complex where CuCl remained also in the oxide network. The complexes exhibited an improved antibacterial activity in comparison with the ligand concerning both planktonic as well as biofilm-embedded cells. 相似文献
7.
Romana Pajkert Tobias Böttcher Maksym Ponomarenko Matthias Bremer Gerd-Volker Röschenthaler 《Tetrahedron》2013
A series of novel push–pushI and push–pullII carbene-stabilized complexes of phosphorus(V) fluorides bearing substituents with liquid-crystalline properties were synthesized by the oxidative addition of difluoroamines to phosphorus(III) halides. These octahedral complexes were characterized by NMR spectroscopy and X-ray analysis. 相似文献
8.
Andrzej Temeriusz Magdalena Rowińska Bogusława Piekarska‐Bartoszewicz Romana Anulewicz‐Ostrowska Michał K. Cyrański 《Journal of carbohydrate chemistry》2013,32(7):697-704
The title compound was synthesized starting from methyl 3,4,6‐tri‐O‐acetyl‐2‐acetamido‐2‐deoxy‐β‐D‐glucopyranoside, oxalyl chloride, and methyl 3,4,6‐tri‐O‐acetyl‐2‐amino‐2‐deoxy‐β‐D‐glucopyranoside. The crystal and molecular structure of the obtained imidazolidine‐4,5‐dione have been determined by X‐ray analysis as well as 1H and 13C NMR spectroscopy. 相似文献
9.
Muhammad Omer Iqbal Muhammad Masood Ahmed Shafia Arshad Usman Javaid Imran Ahmad Khan Majid Manzoor Shumaila Andleeb Romana Riaz Shaukat Hussain Munawar Zahid Manzoor Asma Mumtaz 《Molecules (Basel, Switzerland)》2022,27(3)
Alhagi camelorum (AC) is an old plant with a significant therapeutic value throughout Africa, Asia, and Latin America. The overuse of cisplatin (Cis > 50 mg/m2) is associated with observed nephrotoxicity, ototoxicity, gastrotoxicity, myelosuppression, and allergic reactions. Remedial measures are needed for the protection of nephrotoxicity against cisplatin. Thus, we investigated the nephroprotective effects of AC plant extract to prevent cisplatin-induced nephrotoxicity in albino Wistar rats. The presence of polyphenols, phenolic compounds, tannins, and saponins was revealed during phytochemical investigation, and a significantly intense antioxidant activity was recorded. There were no toxicological symptoms in the treated rats, and no anatomical, physiological, or histological abnormalities were found compared to the control rats. The results of correcting cisplatin-induced nephrotoxicity revealed that the extract has a significant ability to treat kidney damage, with most parameters returning to normal after only three weeks of therapy. It is concluded that co-administration of cisplatin with AC extract showed exceptional nephroprotective effects at a dose of 600 mg/kg for Cis-induced nephrotoxicity. 相似文献
10.
Fast simultaneous LC/MS/MS determination of 10 active compounds in human serum for therapeutic drug monitoring in psychiatric medication
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Pavel Sistik Romana Urinovska Hana Brozmanova Ivana Kacirova Petr Silhan Karel Lemr 《Biomedical chromatography : BMC》2016,30(2):217-224
A UPLC/MS/MS method with simple protein precipitation has been validated for the fast simultaneous analysis of agomelatine, asenapine, amisulpride, iloperidone, zotepine, melperone, ziprasidone, vilazodone, aripiprazole and its metabolite dehydro‐aripiprazole in human serum. Alprenolol was applied as an internal standard. A BEH C18 (2.1 × 50 mm, 1.7 µm) column provided chromatographic separation of analytes using a binary mobile phase gradient (A, 2 mmol/L ammonium acetate, 0.1% formic acid in 5% acetonitrile, v/v/v; B, 2 mmol/L ammonium acetate, 0.1% formic acid in 95% acetonitrile, v/v/v). Mass spectrometric detection was performed in the positive electrospray ionization mode and ion suppression owing to matrix effects was evaluated. The validation criteria were determined: linearity, precision, accuracy, recovery, limit of detection, limit of quantification, reproducibility and matrix effect. The concentration range was as follows: 0.25–1000 ng/mL for agomelatine; 0.25–100 ng/mL for asenapine and iloperidone; 2.5–1000 ng/mL for amisulpride, aripiprazole, vilazodone and zotepine; 2.3–924.6 ng/mL for dehydroaripiprazole; 2.2–878.4 ng/mL for melperone; and 2.2–883.5 ng/mL for ziprasidone. Limits of quantitation below a therapeutic reference range were achieved for all analytes. Intra‐run precision of 0.4–5.5 %, inter‐run precision of 0.6–8.2% and overall recovery of 87.9–114.1% were obtained. The validated method was successfully implemented into routine practice for therapeutic drug monitoring in our hospital. Copyright © 2015 John Wiley & Sons, Ltd. 相似文献