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排序方式: 共有1432条查询结果,搜索用时 15 毫秒
1.
Edgardo Becerra Giovanny Aguilera-Durn Laura Berumen Antonio Romo-Mancillas Guadalupe García-Alcocer 《Molecules (Basel, Switzerland)》2021,26(4)
Multidrug resistance protein-4 (MRP4) belongs to the ABC transporter superfamily and promotes the transport of xenobiotics including drugs. A non-synonymous single nucleotide polymorphisms (nsSNPs) in the ABCC4 gene can promote changes in the structure and function of MRP4. In this work, the interaction of certain endogen substrates, drug substrates, and inhibitors with wild type-MRP4 (WT-MRP4) and its variants G187W and Y556C were studied to determine differences in the intermolecular interactions and affinity related to SNPs using protein threading modeling, molecular docking, all-atom, coarse grained, and umbrella sampling molecular dynamics simulations (AA-MDS and CG-MDS, respectively). The results showed that the three MRP4 structures had significantly different conformations at given sites, leading to differences in the docking scores (DS) and binding sites of three different groups of molecules. Folic acid (FA) had the highest variation in DS on G187W concerning WT-MRP4. WT-MRP4, G187W, Y556C, and FA had different conformations through 25 ns AA-MD. Umbrella sampling simulations indicated that the Y556C-FA complex was the most stable one with or without ATP. In Y556C, the cyclic adenosine monophosphate (cAMP) and ceefourin-1 binding sites are located out of the entrance of the inner cavity, which suggests that both cAMP and ceefourin-1 may not be transported. The binding site for cAMP and ceefourin-1 is quite similar and the affinity (binding energy) of ceefourin-1 to WT-MRP4, G187W, and Y556C is greater than the affinity of cAMP, which may suggest that ceefourin-1 works as a competitive inhibitor. In conclusion, the nsSNPs G187W and Y556C lead to changes in protein conformation, which modifies the ligand binding site, DS, and binding energy. 相似文献
2.
3d-metal antimonides: Fe1+x Sb, N+x Sb, Co+x Sb and the (Ni1?y Fe y )Sb solid solution have been studied by the Mössbauer effect method at 57Fe and 119Sn. It was found that the quadrupole interactions at the Fe and Sn nucleus in 3d-metal antimonides are very sensitive to the filling of different crystallographic sites with metal atoms. The metal atoms in trigonal-bipyramidal sites have a strong effect on the quadrupole splitting of 119Sn. They are nearest to anions (Sb or Sn) with the typical axial ratio of c/a = 1.25. The QS(x) dependence of 119 Sn in 3d-metal antimonides in the 0 ≤ x ≤ 0.1 concentration range can be used to determine x – the concentration of transition metal excess relative to the stoichiometric composition. 相似文献
3.
Electron beam processing of poly(ethylene terephthalate) (PET) films is found to promote significant changes in the melting heat, intrinsic viscosity and polymer film-liquid (water, isooctane and toluene) boundary surface tension. These properties are featured with several maximums depending on the absorbed dose and correlating with the modification of PET surface functionality. Studies using adsorption of acid-base indicators and IR-spectroscopy revealed that the increase of PET surface hydrophilicity is determined by the oxidation of methylene and methyne groups. Electron beam treatment of PET films on the surface of N-vinylpyrrolidone aqueous solution provided graft copolymerization with this comonomer at optimum process parameters (energy 700 keV, current 1 mA, absorbed dose 50 kGy). 相似文献
4.
Summary The gas chromatographic behaviour of crosslinked macroporous 2-hydroxyethyl methacrylate grafted with 2-methyloxazoline was
investigated and the range of applicability of the copolymer was assessed. Retention index values were measured on this copolymer
and compared with those obtained on the terpolymer 2-hydroxyethyl methacrylate-ethylene dimethacrylate-acrylonitrile. Rohrschneider
constants and efficiency data for selected sorbates are given. The use of this type of polymer in the separation of various
types of compounds is documented by various examples. 相似文献
5.
研究玉米淀粉接枝聚丙烯酸酯共聚物的各级结构,主要探讨去除均聚物和玉米淀粉侧链的方法。发现以环己烷为溶剂,用索氏萃取法除去均聚物比用苯萃取法时间短、效果好;用HCl酸解法除去淀粉侧链比用HClO4氧化法简单实用。用红外光谱进一步验证了各级结构的官能团,证实了所合成的共聚物是玉米淀粉接枝聚丙烯酸酯共聚物。 相似文献
6.
Fluorescence line narrowing (FLN) spectroscopy was used to study the role of the polypeptide chain in influencing the spectrum of Zn-substituted cytochrome c (Zn cyt c) and metal-free cyt c (porphyrin cyt c). For both derivatives the spectra show characteristics of relaxed fluorescence from an inhomogeneously broadened sample. Zero phonon lines and phonon wings can be clearly distinguished, and vibrational frequencies of the ground and excited states were identified. The inhomogeneous distribution width for porphyrin cyt c is slightly wider than that of Zn cyt c and a second population of molecules was apparent in the porphyrin cyt c. The phonon coupling was greater for Zn cyt c than for porphyrin cyt c, which may be due to the extra coupling to the polypeptide chain by metal ligation.This work has been done in partial fulfillment of the requirements for the Doctor of Philosophy degree. 相似文献
7.
亚麻等麻类纤维与乙烯基类单体接枝共聚反应的研究进展 总被引:2,自引:1,他引:2
近年来,乙烯基类单体与亚麻、大麻、苧麻等麻类纤维的接枝共聚反应已得到关注。本文着重总结接枝的引发方法,包括:1.辐射引发接枝;2.光引发接枝;3.Ce(Ⅳ)离子引发接枝;4.锰盐引发接枝;5.V(Ⅴ)离子引发接枝;6.Fenton's 试剂(Fe~(2+)-H_2O_2)引发接枝;7.过硫酸盐氧化还原引发体系接枝。上述各类引发体系及接枝纤维的结构与性能表征均在本文中作了述评。 相似文献
8.
9.
Nanosized copolymer latex of hydroxypropylmethylcellulose (HPMC) grafted with ethyl acrylate (EA) and dimethylaminoethyl methacrylate
(DMAEMA) has been prepared by acidifying submicron-sized latex particles synthesized by soap-free emulsion graft copolymerization
using potassium persulfate (KPS) as initiator. The effects on the diameter of the latex particles of different conditions,
for example concentration of DMAEMA, amount of HPMC, and ratio of HCl to DMAEMA for acidification, were investigated. It was
found that increasing the mole ratio of HCl to DMAEMA to 1.0 and increasing the DMAEMA content both resulted in a decrease
in particle diameter, whereas increasing the amount of HPMC resulted in larger particle sizes. Measurement by dynamic light
scattering (DLS) revealed the diameter of the latex particles was >200 nm before acidification and <100 nm after acidification.
Evidence of grafting was obtained by use of Fourier transform infrared (FTIR) spectroscopy. Transmission electron microscopy
(TEM) was used to characterize the morphology of the copolymer particles before and after acidification. 相似文献
10.
X. H. Liu M. Sun J. J. Yue Y. X. Yin X. L. Liu F. M. Miao 《Journal of Molecular Structure》2003,620(2-3):227-230
In this paper, we carried out a theoretical study on the active site structures of the Mn-SOD with ab initio Hartree–Fock SCF method, and analyzed the molecular orbital energies, charges and atomic orbital contribution to the frontier molecular orbital. 相似文献