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Docking studies and effects of syn-anti isomery of oximes derived from pyridine imidazol bicycled systems as potential human acetylcholinesterase reactivators
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نویسنده
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guimarães a.p. ,frança t.c.c. ,ramalho t.c. ,rennó m.n. ,da cunha e.f.f. ,matos k.s. ,mancini d.t. ,kuča k.
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منبع
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journal of applied biomedicine - 2011 - دوره : 9 - شماره : 3 - صفحه:163 -171
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چکیده
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In order to contribute to a better understanding of the mechanism of action of oximes,we evaluated the affinities of 10 new oximes,derived from pyridine-imidazol bicycled systems,for human acetylcholinesterase (hssache) complexed with tabun,by estimating their docking energy values and comparing of the values obtained to known oximes using the software molegro virtual docker (mvd)®. we evaluated the influence of the position of the oxime group as substituent in the structures and,also,the influence of the oxime group syn-anti isomery on the docking score values for all the molecules studied. results suggest that: the affinities of the 10 new oximes for the tabun inhibited hssache active site are better than pralidoxime's and similar to trimedoxime's; the meta-pralidoxime could have more affinity for the hssache active site and the oximes' anti isomers could present slightly better affinities for the hssache active site than the syn isomers.
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کلیدواژه
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Acetylcholinesterase; Docking studies; Neurotoxic agents; Oximes; Theoretical calculation
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آدرس
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laboratory of molecular modeling applied to the chemical and biological defense,military institute of engineering,rio de janeiro,rj,brazil,chemistry department,federal university of lavras,campus universitário,3037,37200-000,lavras,mg, Brazil, laboratory of molecular modeling applied to the chemical and biological defense,military institute of engineering,rio de janeiro,rj, Brazil, chemistry department,federal university of lavras,campus universitário,3037,37200-000,lavras,mg, Brazil, pharmacy faculty,federal university of rio de janeiro,campus macaé,macaé,rj, Brazil, chemistry department,federal university of lavras,campus universitário,3037,37200-000,lavras,mg, Brazil, chemistry department,federal university of lavras,campus universitário,3037,37200-000,lavras,mg, Brazil, chemistry department,federal university of lavras,campus universitário,3037,37200-000,lavras,mg, Brazil, department of toxicology,faculty of military health sciences,university of defence,hradec králové,czech republic,university hospital,hradec králové, Czech Republic
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Authors
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