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71.
Calculations of quantum mechanical probabilities and rate constants for the collinear reaction Br + HCl(ν = 2,3,4) → BrH + Cl, Br + HCl(ν < ν) were performed using hyperspherical coordinates. Removal of vibrationally excited HCl proceeds mainly by reaction to a nearly degenerate HBr state. Processes for which a large change in the internal enery occurs have low probabilities. 相似文献
72.
73.
74.
Greco MN Hawkins MJ Powell ET Almond HR Corcoran TW de Garavilla L Kauffman JA Recacha R Chattopadhyay D Andrade-Gordon P Maryanoff BE 《Journal of the American Chemical Society》2002,124(15):3810-3811
The serine protease cathepsin G (EC 3.4.21.20; Cat G), which is stored in the azurophilic granules of neutrophils (polymorphonuclear leukocytes) and released on degranulation, has been implicated in various pathological conditions associated with inflammation. By employing high-throughput screening, we identified beta-ketophosphonic acid 1 as a moderate inhibitor of Cat G (IC(50) = 4.1 microM). We were fortunate to obtain a cocrystal of 1 with Cat G and solve its structure by X-ray crystallography (3.5 A). Structural details from the X-ray analysis of 1.Cat G served as a platform for optimization of this lead compound by structure-based drug design. With the aid of molecular modeling, substituents were attached to the 3-position of the 2-naphthyl ring of 1, which occupies the S1 pocket of Cat G, to provide an extension into the hydrophobic S3 region. Thus, we arrived at analogue 7 with an 80-fold potency improvement over 1 (IC(50) = 53 nM). From these results, it is evident that the beta-ketophosphonic acid unit can form the basis for a novel class of serine protease inhibitors. 相似文献
75.
Rashid MA Gustafson KR Crouch RC Groweiss A Pannell LK Van QN Boyd MR 《Organic letters》2002,4(19):3293-3296
Poecillastrin A (1), a new polyketide-derived macrolide lactam, was isolated from a deep-water collection of the marine sponge Poecillastra species. The structure of poecillastrin A (1) was assigned using NMR data acquired at 500 MHz with an inverse-detection cryogenic probe and at 800 MHz with a room-temperature probe. 相似文献
76.
C. R. Lewis 《Journal of polymer science. Part A, Polymer chemistry》1983,21(5):1543-1550
Metals may be chemically incorporated into organic lithographic resists that contain or can be functionalized with ? OH groups. A wide range of metal incorporation (0.04–12% of total solids by weight) has been demonstrated for AZ-1370 (Shipley), a diazo-type photo- and electron resist. The novolac component of the resist is reacted with an organometallic halide, RyMX (R = alkyl, aryl; M = transition or main group metal; X = CI, Br; 1 ≤ y ≤ 4, depending on M) to introduce the corresponding organometallic function into the resist. 相似文献
77.
Kevin F. Morris Eugene J. Billiot Fereshteh H. Billiot Jordan A. Ingle Kevin B. Krause Corbin R. Lewis 《Journal of Dispersion Science and Technology》2019,40(5):716-727
Molecular dynamics (MD) simulations were used to investigate the binding of six chiral compounds to the amino acid-based molecular micelle (MM) poly-(sodium undecyl-(L)-leucine-leucine) or poly(SULL). The MM investigated is used as a chiral selector in capillary electrophoresis. The project goal was to characterize the chiral recognition mechanism in these separations and to move toward predictive models to identify the best amino acid-based MM for a given separation. Poly(SULL) was found to contain six binding sites into which chiral compounds could insert. Four sites had similar sizes, shapes, and electrostatic properties. Enantiomers of alprenolol, propranolol, 1,1′-bi-2-naphthyl-2,2′-diyl hydrogen phosphate, 1,1′-bi-2-naphthol, chlorthalidone, or lorazepam were separately docked into each binding pocket and MD simulations with the resulting intermolecular complexes were performed. Solvent-accessible surface area calculations showed the compounds preferentially associated with binding sites where they penetrated into the MM core and shielded their non-polar atoms from solvent. Furthermore, with five of the six compounds the enantiomer with the most favorable free energy of MM association also experienced the most favorable intermolecular hydrogen bonding interactions with the MM. This result suggests that stereoselective intermolecular hydrogen bonds play an important role in chiral discrimination in separations using amino acid-based MMs.GRAPHICAL ABSTRACT 相似文献
78.
Mass spectra of five benzotriazinone derivatives are reported and the fragmentation mechanisms are discussed. That the first loss of 28 mass units is a nitrogen molecule appears to be characteristic of the molecules. 相似文献
79.
Nicole Brasseur Karina Lewis Jacques Rousseau Johan E. van Ller 《Photochemistry and photobiology》1996,64(4):702-706
Abstract— The clinical perfusion agent 99m Tc-MIBI was used to monitor changes in tumor vascular perfusion (TVP) induced by Photofrin® (Pll)-mediated photodynamic therapy (PDT). BALB/c mice bearing an EMT-6 tumor on each hind thigh were given an intravenous injection of 1, 2 or 5 mg kg−1 PII. Twenty-four hours later, one tumor was illuminated (600–650 run, 200 mW cm−2 400 J cm−2 ) while the other served as a control. At various time intervals after PDT (0, 2 and 24 h) mice received an intravenous injection of 99m Tc-hexakismethoxy(sobutyusonitri-le (MIBI) (0.18 MBq g−1 ) and were sacrificed 2 min later. The light-treated and the untreated tumors were then dissected, the radioactivity was counted and the percentage of the injected dose per gram of tumor (%ID g−1 ) was calculated as a measure of TVP. We observed that TVP is drug dose dependent, develops progressively with time post-PDT and is inversely related to PDT efficacy. Our data show that early tumor retention of 99m MIBI is a simple method to assess TVP and vascular damage induced by PDT. 相似文献
80.
Aubrey L. Burrows Brian F.G. Johnson Jack Lewis David G. Parker 《Journal of organometallic chemistry》1977,127(1):C22-C24
A shift reagent has been employed to demonstrate the sterically-hindered environment of the methoxy group in tricarbonyl(5-endo-methoxycyclohexa-1,-diene)iron relative to that of the methoxy group in the 5-exo analogue. 相似文献