Abstract：
:Monoamine oxidase (MAO) is an enzyme of major importance in neurochemistry, because it catalyzes the inactivation pathway for the catecholamine neurotransmitters, noradrenaline, adrenaline and dopamine. In the last decade it was demonstrated that imidazoline derivatives were able to inhibit MAO activity. Furthermore, crystallographic studies identified the imidazoline-binding domain on monoamine oxidase B (MAO-B), which opens the possibility of molecular docking studies focused on this binding site. The goal of the present study is to identify new potential inhibitors for MAO-B. In addition, we are also interested in establishing a fast and reliable computation methodology to pave the way for future molecular docking simulations focused on the imidazoline-binding site of this enzyme. We used the program 'molegro virtual docker' (MVD) in all simulations described here. All results indicate that simplex evolution algorithm is able to succesfully simulate the protein-ligand interactions for MAO-B. In addition, a scoring function implemented in the program MVD presents high correlation coefficient with experimental activity of MAO-B inhibitors. Taken together, our results identified a new family of potential MAO-B inhibitors and mapped important residues for intermolecular interactions between this enzyme and ligands.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Moraes FP,de Azevedo WF Jrdoi
10.1007/s00894-012-1390-7subject
Has Abstractpub_date
2012-08-01 00:00:00pages
3877-86issue
8eissn
1610-2940issn
0948-5023journal_volume
18pub_type
杂志文章abstract：:With the help of quantum mechanical calculations, we have examined the series of central system X(ML)(3) (+)(X = O, S, Se; M = Au, Ag, Cu). Using a scalar-relativistic density functional approach, we studied the geometry structures, Mulliken populations and charges of the systems. Structure parameters of the experimen...
journal_title：Journal of molecular modeling
pub_type： 杂志文章
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journal_title：Journal of molecular modeling
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
doi：10.1007/s00894-018-3761-1
更新日期：2018-08-14 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
doi：10.1007/s00894-016-2969-1
更新日期：2016-05-01 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
doi：10.1007/s00894-012-1497-x
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journal_title：Journal of molecular modeling
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更新日期：2010-03-01 00:00:00
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pub_type： 杂志文章
doi：10.1007/s00894-005-0064-0
更新日期：2006-03-01 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
doi：10.1007/s00894-014-2105-z
更新日期：2014-02-01 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
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更新日期：2012-01-01 00:00:00
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更新日期：2009-07-01 00:00:00
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doi：10.1007/s00894-017-3241-z
更新日期：2017-02-01 00:00:00
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journal_title：Journal of molecular modeling
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journal_title：Journal of molecular modeling
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pub_type： 杂志文章
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更新日期：2021-01-31 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
doi：10.1007/s00894-018-3732-6
更新日期：2018-08-20 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
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更新日期：2007-07-01 00:00:00
