Structural Investigation of the Interaction Mechanism between Chlorogenic Acid and AMPA Receptor via In Silico Approaches

Chlorogenic acid (CGA), an important metabolite in natural plant medicines such as honeysuckle and eucommia, has been shown to have potent antinociceptive effects. Nevertheless, the mechanism by which CGA relieves chronic pain remains unclear. α-amino-3-hydroxy-5-methyl-4-isooxazolpropionic acid receptor (AMPAR) is a major ionotropic glutamate receptor that mediates rapid excitatory synaptic transmission and its glutamate ionotropic receptor AMPA type subunit 1 (GluA1) plays a key role in nociceptive transmission. In this study, we used Western blot, surface plasmon resonance (SPR) assay, and the molecular simulation technologies to investigate the mechanism of interaction between CGA and AMPAR to relieve chronic pain. Our results indicate that the protein expression level of GluA1 showed a dependent decrease as the concentration of CGA increased (0, 50, 100, and 200 μM). The SPR assay demonstrates that CGA can directly bind to GluA1 (K_D = 496 μM). Furthermore, CGA forms a stable binding interaction with GluA1, which is validated by molecular dynamics (MD) simulation. The binding free energy between CGA and GluA1 is −39.803 ± 14.772 kJ/mol, where van der Waals interaction and electrostatic interaction are the major contributors to the GluA1–CGA binding, and the key residues are identified (Val-32, Glu-33, Ala-36, Glu-37, Leu-48), which play a crucial role in the binding interaction. This study first reveals the structural basis of the stable interaction between CGA and GluA1 to form a binding complex for the relief of chronic pain. The research provides the structural basis to understand the treatment of chronic pain and is valuable to the design of novel drug molecules in the future.     

Bis(indenyl)titanacyclopentan und bis(indenyl)(η2-ethylen)titan

Attempts to prepare (di-η⁵-indenyl)(η²-ethylene)methyltitamum (A) from (ind)₂TiCl, MeMgCl and ethylene led to the disproportionation products bis(η⁵-indenyl)titanacyclopentane (5) and bis(η⁵-indenyl)dimethyltitanium (4) instead of to A. 5 dissociates reversibly upon heating from −80 to −20°C giving (di-η⁵-indenyl)(η²-ethylene)titanium (6) and ethylene.     

卷云短波红外辐射特性

 采用离散纵标法耦合大气分子吸收,模拟计算了卷云大气的反射特性。研究了在短波波段卷云辐射性质随波长、卷云光学厚度、卷云有效尺度、云高和卷云中冰晶粒子形状等的变化关系,分析了卷云对大气红外背景辐射的影响。结果表明：在2.7 μm的水汽强吸收带上,卷云的出现明显增强了该波段的大气背景辐射,反射率随光学厚度和云高增大而增大。     

具有聚集诱导发光特性的含氟有机金属配合物的研究进展

近年来,具有聚集诱导发光(aggregation-induced emission,AIE)特性的化合物由于在聚集态或固态发光量子效率较高而受到很多关注.含氟的功能化合物,由于氟原子的存在,往往具有独特的结构和物理、化学及生物学性质.根据中心金属和配体的种类,汇总了具有AIE性质的且含有氟代配体的有机金属配合物的研究进...     

Synthesis and structural characterisation of the mixed-metal cluster cation [Nb(η5-C5H4R)2{AuP(C6H5)3}2]+ with R = H or Si(CH3)3

Triangular “NbAu₂” cluster compounds have been prepared by the reaction of [Nb(η⁵-C₅H₄R)₂H₃] (R = H, Si(CH₃)₃) with gold(I) salts and the structure of [Nb{η⁵-C₅H₄Si(CH₃)₃}₂{AuP(C₆H₅)₃}₂] PF₆ has been determined by X-ray diffraction.