Journal ArticleDOI
Essential structural profile of a dual functional inhibitor against cyclooxygenase-2 (COX-2) and 5-lipoxygenase (5-LOX): Molecular docking and 3D-QSAR analyses on DHDMBF analogues
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TLDR
Both the docking simulations and QSAR analyses suggest that new potent dual inhibitors should share a structural feature with a moderately bulky group at R2 position and a rather negatively charged group around the position of the carbonyl group of DHDMBFs.About:
This article is published in Bioorganic & Medicinal Chemistry.The article was published on 2006-05-15. It has received 24 citations till now. The article focuses on the topics: Docking (molecular) & Homology modeling.read more
Citations
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Journal ArticleDOI
5-Lipoxygenase inhibitors: a review of recent developments and patents
Carlo Pergola,Oliver Werz +1 more
TL;DR: Despite the increasing therapeutic indications of anti-LT therapy, the progress in the development of novel 5-LO inhibitors is moderate, however, novel molecular concepts in the intervention with LT biosynthesis seem promising.
Journal ArticleDOI
Celecoxib analogs bearing benzofuran moiety as cyclooxygenase-2 inhibitors: Design, synthesis and evaluation as potential anti-inflammatory agents
TL;DR: The tested compounds proved to have better gastric safety profile compared to celecoxib, and the most potent and selective COX-2 inhibitors - compounds 3c, 3d, 3e, 9c and 9d - were assessed for their anti-inflammatory activity and ulcerogenic liability in vivo.
Journal ArticleDOI
Safer anti-inflammatory therapy through dual COX-2/5-LOX inhibitors: A structure-based approach.
TL;DR: This integrative review attempts to identify the promising pharmacophore that serves as dual inhibitors of COX‐2/5‐LOX enzymes with improved safety profile.
Journal ArticleDOI
Anti-oxidant, in vitro, in vivo anti-inflammatory activity and antiproliferative activity of mefenamic acid and its metal complexes with manganese(II), cobalt(II), nickel(II), copper(II) and zinc(II).
Dimitra Kovala-Demertzi,Dimitra Hadjipavlou-Litina,Malgorzata Staninska,Alexandra Primikiri,Chronis Kotoglou,Mavroudis A. Demertzis +5 more
TL;DR: The complex [Mn(mef)2(H2O)2] exhibits the highest antioxidant activity and the highest inhibitory effect against the soybean lipogygenase (LOX), properties that are not demonstrated by mefenamic acid.
Journal ArticleDOI
Lipoxygenase inhibitors: a comparative QSAR study review and evaluation of new QSARs.
TL;DR: A quantitative structure activity relationship (QSAR) study for lipoxygenase (LO) inhibitors reveals that in almost all cases, the clog P parameter plays an important part in the QSARs (linear or bilinear model).
References
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Journal ArticleDOI
Basic Local Alignment Search Tool
TL;DR: A new approach to rapid sequence comparison, basic local alignment search tool (BLAST), directly approximates alignments that optimize a measure of local similarity, the maximal segment pair (MSP) score.
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Comparison of simple potential functions for simulating liquid water
TL;DR: In this article, the authors compared the Bernal Fowler (BF), SPC, ST2, TIPS2, TIP3P, and TIP4P potential functions for liquid water in the NPT ensemble at 25°C and 1 atm.
Journal ArticleDOI
PROCHECK: a program to check the stereochemical quality of protein structures
TL;DR: The PROCHECK suite of programs as mentioned in this paper provides a detailed check on the stereochemistry of a protein structure and provides an assessment of the overall quality of the structure as compared with well refined structures of the same resolution.
Journal ArticleDOI
Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes
TL;DR: In this paper, a numerical algorithm integrating the 3N Cartesian equations of motion of a system of N points subject to holonomic constraints is formulated, and the relations of constraint remain perfectly fulfilled at each step of the trajectory despite the approximate character of numerical integration.
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Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
Garrett M. Morris,David S. Goodsell,Robert Scott Halliday,Ruth Huey,William E. Hart,Richard K. Belew,Arthur J. Olson +6 more
TL;DR: It is shown that both the traditional and Lamarckian genetic algorithms can handle ligands with more degrees of freedom than the simulated annealing method used in earlier versions of AUTODOCK, and that the Lamarckia genetic algorithm is the most efficient, reliable, and successful of the three.
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