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211.
Kim SK Fristrup P Abrol R Goddard WA 《Journal of chemical information and modeling》2011,51(12):3262-3274
Histamine receptors (HRs) are excellent drug targets for the treatment of diseases, such as schizophrenia, psychosis, depression, migraine, allergies, asthma, ulcers, and hypertension. Among them, the human H(3) histamine receptor (hH(3)HR) antagonists have been proposed for specific therapeutic applications, including treatment of Alzheimer's disease, attention deficit hyperactivity disorder (ADHD), epilepsy, and obesity. However, many of these drug candidates cause undesired side effects through the cross-reactivity with other histamine receptor subtypes. In order to develop improved selectivity and activity for such treatments, it would be useful to have the three-dimensional structures for all four HRs. We report here the predicted structures of four HR subtypes (H(1), H(2), H(3), and H(4)) using the GEnSeMBLE (GPCR ensemble of structures in membrane bilayer environment) Monte Carlo protocol, sampling ~35 million combinations of helix packings to predict the 10 most stable packings for each of the four subtypes. Then we used these 10 best protein structures with the DarwinDock Monte Carlo protocol to sample ~50?000 × 10(20) poses to predict the optimum ligand-protein structures for various agonists and antagonists. We find that E206(5.46) contributes most in binding H(3) selective agonists (5, 6, 7) in agreement with experimental mutation studies. We also find that conserved E5.46/S5.43 in both of hH(3)HR and hH(4)HR are involved in H(3)/ H(4) subtype selectivity. In addition, we find that M378(6.55) in hH(3)HR provides additional hydrophobic interactions different from hH(4)HR (the corresponding amino acid of T323(6.55) in hH(4)HR) to provide additional subtype bias. From these studies, we developed a pharmacophore model based on our predictions for known hH(3)HR selective antagonists in clinical study [ABT-239 1, GSK-189,254 2, PF-3654746 3, and BF2.649 (tiprolisant) 4] that suggests critical selectivity directing elements are: the basic proton interacting with D114(3.32), the spacer, the aromatic ring substituted with the hydrophilic or lipophilic groups interacting with lipophilic pockets in transmembranes (TMs) 3-5-6 and the aliphatic ring located in TMs 2-3-7. These 3D structures for all four HRs should help guide the rational design of novel drugs for the subtype selective antagonists and agonists with reduced side effects. 相似文献
212.
M. Komal Reddy T. Ravinder Reddy K. Raghava Raju 《Phosphorus, sulfur, and silicon and the related elements》2013,188(2):313-318
This article describes the reaction of 3,6-diphenyl-thieno[3,2-b]furan-2,5-dione 1 with different amino acids 2a–j in glacial acetic acid which afforded the 2-(2-(3-hydroxy-5-oxo-4-phenylthiophen-2(5H)-ylidene)-2-phenylacetamido)propanoic acid analogues 3a–j and also describes the reaction of 3,6-diphenyl-thieno[3,2-b]thiophene-2,5-dione 4 with different amino acids 5a–e in acidic medium to give 2-(2-(3-mercapto-5-oxo-4-phenylthiophen-2(5H)-ylidene)-2-phenylacetamido)propanoic acid analogues 6a–e. All the compounds have been screened for their anti-inflammatory activity against the carrageenan induced rat paw edema in albino rats. In the primary screening, some of the compounds exhibited appreciable activity. Supplemental materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfur, and Silicon and the Related Elements to view the free supplemental file. 相似文献
213.
The nonlinear response of light transmission characteristics of a liquid crystal (LC) spatial light modulator (SLM) is studied.
The results show that the device exhibits a wide range of variations with different control parameters and input settings.
Experiments were performed to obtain intensity modulation that is best described by either power-law or sigmoidal functions.
Based on the inverse transformation, an appropriate pre-processing scheme for electrically addressed input gray-scale images,
particularly important in several optical processing and imaging applications, is suggested. Further, the necessity to compensate
the SLM image nonlinearities in a volume holographic data storage and retrieval system is demonstrated. 相似文献
214.
D. Ravinder T. Seshagiri Rao V. N. Muley K. B. Reddy 《Crystal Research and Technology》1990,25(12):1475-1483
The electrical conductivity (σ) and thermoelectric power (Q) of polycrystalline lithium zinc ferrites sintered at 1200 and 1300 °C was investigated as a function of temperature. The porosity and activation energy were calculated. It was found that the electrical conductivity is progressively increasing with increase of sintering temperature while the porosity and activation energy decrease continuously. The carrier concentration (n) and mobility (μ) of charge carriers has been discussed as a function of sintering temperature and temperature, respectively. 相似文献
215.
216.
Electrical conductivity (σ) and thermoelectric (Q) of polycrystalline lithium-zinc ferrites of different compositions was investigated as a function of composition and temperature. Plots of log (σT) versus 103/T are almost linear and show a transition near the Curie temperature. The activation energy. in the ferrimagnetic region is in general less than that in the paramagnetic region. The carrier concentration and mobility of charge carriers has been discussed as a function of composition and temperature. 相似文献
217.
D. Ravinder 《Crystal Research and Technology》1992,27(4):545-554
Thermoelectric power of polycrystalline lithium-zinc ferrites having the compositional formula Li0.5−x/2ZnxFe2.0−x/2O4 (where × = 0.2, 0.4, 0.6, 0.8, and 1.0), sintered at 1200, 1250 and, 1300°C has been investigated over the temperature range 300 to 450 K by the probe method. The Seebeck coefficient (Q) is found to decrease with increasing sintering temperature, whereas the carrier concentration (n) and the charge carrier mobility (μ) are found to increase with increasing sintering temperature. Among all the mixed lithium-zinc ferrites, the one having a zinc content of 0.6 mole has a minimum value of Seebeck coefficient and maximum value of charge carrier concentration. 相似文献
218.