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81.
Limiting the Number of Potential Binding Modes by Introducing Symmetry into Ligands: Structure‐Based Design of Inhibitors for Trypsin‐Like Serine Proteases
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Norbert Furtmann Daniela Häußler Tamara Scheidt Dr. Marit Stirnberg Prof. Dr. Torsten Steinmetzer Prof. Dr. Jürgen Bajorath Prof. Dr. Michael Gütschow 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(2):610-625
In the absence of X‐ray data, the exploration of compound binding modes continues to be a challenging task. For structure‐based design, specific features of active sites in different targets play a major role in rationalizing ligand binding characteristics. For example, dibasic compounds have been reported as potent inhibitors of various trypsin‐like serine proteases, the active sites of which contain several binding pockets that can be targeted by cationic moieties. This results in several possible orientations within the active site, complicating the binding mode prediction of such compounds by docking tools. Therefore, we introduced symmetry in bi‐ and tribasic compounds to reduce conformational space in docking calculations and to simplify binding mode selection by limiting the number of possible pocket occupations. Asymmetric bisbenzamidines were used as starting points for a multistage and structure‐guided optimization. A series of 24 final compounds with either two or three benzamidine substructures was ultimately synthesized and evaluated as inhibitors of five serine proteases, leading to potent symmetric inhibitors for the pharmaceutical drug targets matriptase, matriptase‐2, thrombin and factor Xa. This study underlines the relevance of ligand symmetry for chemical biology. 相似文献
82.
Study of multi-nucleon transfer reactions in 58, 64Ni + 207Pb collisions at the velocity filter SHIP
Comas V. F. Heinz S. Hofmann S. Ackermann D. Heredia J. A. Heßberger F. P. Khuyagbaatar J. Kindler B. Lommel B. Mann R. 《The European Physical Journal A - Hadrons and Nuclei》2013,49(9):1-17
The European Physical Journal A - We investigated multi-nucleon transfer reactions in collisions of 58Ni + 207Pb and 64Ni + 207Pb at Coulomb barrier energies. The new aspect is that we used a... 相似文献
83.
84.
Otto M Schirmer A Claussnitzer U Pfeffer M 《Analytical and bioanalytical chemistry》2002,372(2):341-346
Optimisation of the separation of a synthetic drug mixture by HPLC is performed by changing both continuous variables, i.e. mobile phase composition and temperature, and categorical variables, here the stationary phase. The retention of solutes is described on the basis of a general linear model in which the different columns are modelled by indicator variables. From the solute-specific retention models the global separation optimum is evaluated on the basis of multidimensional window diagrams using relative retentions of all peak pairs as the figure-of-merit. 相似文献
85.
R.-D. Herzberg N. Amzal J.E. Bastin F. Becker P.M.T. Brew P.A. Butler A.J.C. Chewter J.F.C. Cocks O. Dorvaux K. Eskola J. Gerl P.T. Greenlees N.J. Hammond K. Hauschild K. Helariutta F. Heßberger M. Houry A. Hürstel R.D. Humphreys G.D. Jones P.M. Jones R. Julin S. Juutinen H. Kankaanpää H. Kettunen T.L. Khoo W. Korten P. Kuusiniemi Y. Le Coz M. Leino A.P. Leppänen C.J. Lister R. Lucas M. Muikku P. Nieminen R.D. Page T. Page P. Rahkila P. Reiter Ch. Schlegel C. Scholey G. Sletten O. Stezowski Ch. Theisen W.H. Trzaska J. Uusitalo H.J. Wollersheim 《The European Physical Journal A - Hadrons and Nuclei》2002,15(1-2):205-208
In-beam conversion electron spectroscopy experiments have been performed on the transfermium nuclei 253, 254No using the conversion electron spectrometer SACRED in nearly collinear geometry in conjunction with the gas-filled separator
RITU at the University of Jyv?skyl?. The experimental setup is discussed and the spectra are compared to Monte Carlo simulations.
The implications for the ground-state configuration of 253No are discussed.
Received: 21 March 2002 / Accepted: 16 May 2002 / Published online: 31 October 2002
RID="a"
ID="a"e-mail: rdh@ns.ph.liv.ac.uk
RID="b"
ID="b"Present address: GANIL, F-14021 Caen, France.
RID="c"
ID="c"Permanent address: IReS Strasbourg, IN2P3-CNRS, F-67037-Strasbourg, France.
RID="d"
ID="d"Present address: CEA/DIF DCRE/SDE/LDN F-91680 Bruyeres-le-Chatel.
RID="e"
ID="e"Present address: Daresbury Laboratory, Daresbury WA4 4AD, UK.
RID="f"
ID="f"Permanent address: IPN Lyon, IN2P3-CNRS, F-69037 Lyon, France. 相似文献
86.
87.
Paulsen H Antons S Brandes A Lögers M Müller SN Naab P Schmeck C Schneider S Stoltefuß J 《Angewandte Chemie (International ed. in English)》1999,38(22):3373-3375
Seemingly heartbreaking for a stereochemist, the one-step selective construction of a stereopentad and its prompt destruction by aromatization has been proven to be an efficient strategy for the synthesis of fivefold substituted, pharmacologically highly active arenes (see scheme). 相似文献
88.
Assuming that the conduction electrons of an amorphous metal contribute to the binding, we investigate whether a magnetic field will influence the transition from the amorphous to the crystalline state. Measurements taken on amorphous Bi, Ga and Yb films show no change in the crystallization temperatures within an accuracy of ±0.1 K due to a magnetic field of 18.5 T parallel to the surface of the films.Dedicated to Prof. Dr. W. Buckel on the occasion of his 60th birthday 相似文献
89.
The industrial process of coating flat surfaces with polymeric substances is numerically simulated by solving the full equations of motion for a flow through a contraction with a moving boundary. The four-constant Oldroyd constitutive equation is used to represent the viscoelastic fluid. Some adjustments to existing finite-difference methods are made in such a way as to avoid singular iterative matrices during the solution process. Results are presented for flow situations with Weissenberg numbers up to about three times larger than any previously published results for this problem. 相似文献
90.