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101.
Rodrigo D. Tosso Oscar Parravicini M. Natalia C. Zarycz Emilio Angelina Marcela Vettorazzi Nélida Peruchena Sebastián Andujar Ricardo D. Enriz 《Journal of computational chemistry》2020,41(21):1898-1911
We report an exhaustive conformational and electronic study on dopamine (DA) interacting with the D2 dopamine receptor (D2DR). For the first time, the complete surface of the conformational potential energy of the complex DA/D2DR is reported. Such a surface was obtained through the use of QM/MM calculations. A detailed study of the molecular interactions that stabilize and destabilize the different molecular complexes was carried out using two techniques: Quantum Theory of Atoms in Molecules computations and nuclear magnetic shielding constants calculations. A comparative study of the behavior of DA in the gas phase, aqueous solution, and in the active site of D2DR has allowed us to evaluate the degree of deformation suffered by the ligand and, therefore, analyze how rustic are the lock-key model and the induced fit theory in this case. Our results allow us to propose one of the conformations obtained as the “biologically relevant” conformation of DA when it is interacting with the D2DR. 相似文献
102.
Parks Conor D. Gaieb Zied Chiu Michael Yang Huanwang Shao Chenghua Walters W. Patrick Jansen Johanna M. McGaughey Georgia Lewis Richard A. Bembenek Scott D. Ameriks Michael K. Mirzadegan Tara Burley Stephen K. Amaro Rommie E. Gilson Michael K. 《Journal of computer-aided molecular design》2020,34(2):99-119
Journal of Computer-Aided Molecular Design - The Drug Design Data Resource (D3R) aims to identify best practice methods for computer aided drug design through blinded ligand pose prediction and... 相似文献
103.
Kirsten Berger Johanna Josefine Ostberg-Potthoff Tamara Bakuradze Peter Winterhalter Elke Richling 《Molecules (Basel, Switzerland)》2020,25(22)
Red fruits and their juices are rich sources of polyphenols, especially anthocyanins. Some studies have shown that such polyphenols can inhibit enzymes of the carbohydrate metabolism, such as α-amylase and α-glucosidase, that indirectly regulate blood sugar levels. The presented study examined the in vitro inhibitory activity against α-amylase and α-glucosidase of various phenolic extracts prepared from direct juices, concentrates, and purees of nine different berries which differ in their anthocyanin and copigment profile. Generally, the extracts with the highest phenolic content—aronia (67.7 ± 3.2 g GAE/100 g; cyanidin 3-galactoside; chlorogenic acid), pomegranate (65.7 ± 7.9 g GAE/100 g; cyanidin 3,5-diglucoside; punicalin), and red grape (59.6 ± 2.5 g GAE/100 g; malvidin 3-glucoside; quercetin 3-glucuronide)—showed also one of the highest inhibitory activities against α-amylase (326.9 ± 75.8 μg/mL; 789.7 ± 220.9 μg/mL; 646.1 ± 81.8 μg/mL) and α-glucosidase (115.6 ± 32.5 μg/mL; 127.8 ± 20.1 μg/mL; 160.6 ± 68.4 μg/mL) and, partially, were even more potent inhibitors than acarbose (441 ± 30 μg/mL; 1439 ± 85 μg/mL). Additionally, the investigation of single anthocyanins and glycosylated flavonoids demonstrated a structure- and size-dependent inhibitory activity. In the future in vivo studies are envisaged. 相似文献
104.
Raymundo Cea-Olivares Rubn Alfredo Toscano Marcela Lpez Patricia García 《Heteroatom Chemistry》1993,4(4):313-317
Three 1,1-dithioacids containing an additional functional group, 2-pyrrolidone-1-carbodithioic acid, 2-hydroxycyclopentene-1-carbodithioic acid, and 2-pyrrolidone-1,3-bis(carbodithioic) acid, were reacted with the Group 15 heterocycles 2-chloro-1,3-dithia-2-arsa- and stiba-cyclopentanes (CIMS2C2H4; M = As, Sb). The dithiocomplexes obtained were characterized by spectroscopic methods and elemental analyses. The X-ray structure determination of the 2-pyrrolidonedithiocarbamate of 1,3-dithia-arsacyclopentane shows a monodentate behavior of the dithiocarbamate entity and the absence of participation of the carbonyl oxygen in the coordination. 相似文献
105.
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107.
Least-squares support vector machines and near infrared spectroscopy for quantification of common adulterants in powdered milk 总被引:5,自引:0,他引:5
This paper proposes the use of the least-squares support vector machine (LS-SVM) as an alternative multivariate calibration method for the simultaneous quantification of some common adulterants (starch, whey or sucrose) found in powdered milk samples, using near-infrared spectroscopy with direct measurements by diffuse reflectance. Due to the spectral differences of the three adulterants a nonlinear behavior is present when all groups of adulterants are in the same data set, making the use of linear methods such as partial least squares regression (PLSR) difficult. Excellent models were built using LS-SVM, with low prediction errors and superior performance in relation to PLSR. These results show it possible to built robust models to quantify some common adulterants in powdered milk using near-infrared spectroscopy and LS-SVM as a nonlinear multivariate calibration procedure. 相似文献
108.
L. Hock F. H. Müller H. Thiele Flügge H. Erbring F. V. A. Engel Sippel E. Gruner R. Jäger 《Colloid and polymer science》1951,122(3):179-182
Ohne Zusammenfassung 相似文献
109.
An overview of analytical methodologies for the determination of antibiotics in environmental waters 总被引:3,自引:0,他引:3
The widespread occurrence of antibiotics as contaminants in the aquatic environment has increased attention in the last years. The concern over the release of antibiotics into the environment is related primarily to the potential for the development of antimicrobial resistance among microorganisms. This article presents an overview of analytical methodologies for the determination of quinolone (Qs) and fluoroquinolone (FQs), macrolide (MLs), tetracycline (TCs), sulfonamide (SAs) antibiotics and trimethoprim (TMP) in different environmental waters. The analysis of these antibiotics has usually been carried out by high-performance liquid chromatography (HPLC) coupled to mass spectrometry (MS) or tandem mass spectrometry (MS/MS) and to a lesser extent by ultraviolet (UV) or fluorescence detection (FD). A very important step before LC analysis is sample preparation and extraction leading to elimination of interferences and prevention of matrix effect and preconcentration of target analytes. 相似文献
110.
Silva BV Violante FA Pinto AC Santos LS 《Rapid communications in mass spectrometry : RCM》2011,25(3):423-428
Using electrospray ionization (tandem) mass spectrometry (ESI-MS(/MS)) spectrometric experiments, the Sandmeyer reaction was monitored on-line, and key intermediates were intercepted and characterized for the first time. The mechanistic information provided by on-line ESI-MS(/MS) is in accordance with Sandmeyer's proposal, and was made possible by coupling a microreactor on-line to the ESI ion source, which allowed reactions to be screened from 0.7-2.0 s, identifying and characterizing all intermediates that were formed and consumed during the reaction. 相似文献