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排序方式: 共有1359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.
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
4.
The synthesis and thermal bromination of octahydropentalene was studied. The reaction afforded 1a,3a,4b,6b-tetrabromo-1,2,3,4,5,6-hexahydropentalene (14) with remarkable regio- and stereospecificity. The structure of the product was determined by 1H and 13C NMR data and single X-ray structural analysis. The treatment of octahydropentalene with tenfold bromine gave the octabromopentalene derivative. The formation mechanism of the products is discussed. 相似文献
5.
本文报道了7种新的N-烷基-N′-乙氧羰基甲基-N′-芳磺酰基-O-乙基磷酰二胺酯化合物的电子轰击质谱(EIMS)和化学电离质谱(CIMS,甲烷为反应气)。结果表明,无论是EIMS,还是CIMS均存在较多的骨架重排离子峰;取代基对谱图有较大的影响;EIMS中P—N键的断裂为重要质谱特征,CIMS中MH~+准分子离子为重要特征离子,还存在分子离子反应的产物。 相似文献
6.
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
7.
8.
以异溴丁酸羟乙酯为引发剂、溴化亚铜和2,2′-联吡啶为催化剂和配体,引发丙烯酸琥珀酰胺酯(NAS)进行原子转移自由基聚合,得到的聚丙烯酸琥珀酰胺酯(PNAS)的分子量可以通过配比和转化率预测.进一步与单端氨基苯胺四聚体(TA)在50℃下反应,得到的聚合物用1H-NMR和FT-IR的测试,结果表明,当TA/NAS的摩尔比为3∶1时,PNAS上的琥珀酰胺酯可以完全被取代,从而得到侧链为苯胺四聚体的导电高分子.聚合物的结构和分子量以及分布用核磁共振氢谱、FT-IR和GPC进行表征;电化学性质用循环伏安法进行了测试. 相似文献
9.
Susumu Narita Takeshi Hamakawa Tetsuo Morikawa Tai-ichi Shibuya 《Monatshefte für Chemie / Chemical Monthly》2002,133(7):987-990
Summary. The generalized Pauling bond order was enumerated in the C60 fullerene cage molecule (truncated icosahedral symmetry). This index measures chemical similarity in fullerene derivatives
such as dihydrofullerene (C60H2), anionized monohydrofullerene (C60H−), N-substituted monohydrofullerene (C59NH), the fullerene dimer ((C60)2), and the dianionic fullerene dimer ((C60)2
2−). It is also useful in judging the chemical stability of isomers.
Received October 9, 2001. Accepted November 9, 2001 相似文献
10.
运用密度泛函理论(DFT) B3LYP/6-31G(d, p)方法, 对卟吩及其被取代基—CH=CH2、—COCH3、—CHOHCH3、—CHNH2CH3或—CHSHCH3所修饰后的分子构型进行了优化. 同时, 对其电子吸收光谱与核磁共振氢谱也进行了量化计算. 结果表明, 这些取代基有着各自不同的空间构象, 对卟吩环的整体结构没有很大的扰动. 然而, 它们重新调整了卟吩环中原子电荷的分布, 改变了前线分子轨道(LUMO-HOMO)能隙, 结果导致卟吩的吸收光谱与1H NMR均发生了相应的改变. 相似文献