Literature DB >> 23242742

Insights into the binding mode of new N-substituted pyrazoline derivatives to MAO-A: docking and quantum chemical calculations.

Safiye Sağ Erdem1, Seyhan Türkkan, Kemal Yelekçi, Nesrin Gökhan-Kelekçi.   

Abstract

The binding modes of four N-substituted pyrazoline derivatives as novel MAO-A inhibitory agents were investigated using docking and quantum chemical molecular modelling tools.

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Year:  2012        PMID： 23242742     DOI： 10.1007/s00702-012-0950-4

Source DB:  PubMed          Journal:  J Neural Transm (Vienna)        ISSN： 0300-9564            Impact factor:   3.575


  19 in total

1.  Python: a programming language for software integration and development.

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2.  Scalable molecular dynamics with NAMD.

Authors:  James C Phillips; Rosemary Braun; Wei Wang; James Gumbart; Emad Tajkhorshid; Elizabeth Villa; Christophe Chipot; Robert D Skeel; Laxmikant Kalé; Klaus Schulten
Journal:  J Comput Chem       Date:  2005-12       Impact factor: 3.376

3.  A semiempirical free energy force field with charge-based desolvation.

Authors:  Ruth Huey; Garrett M Morris; Arthur J Olson; David S Goodsell
Journal:  J Comput Chem       Date:  2007-04-30       Impact factor: 3.376

4.  A computational study on the amine-oxidation mechanism of monoamine oxidase: insight into the polar nucleophilic mechanism.

Authors:  Safiye Sağ Erdem; Ozlem Karahan; Ibrahim Yildiz; Kemal Yelekçi
Journal:  Org Biomol Chem       Date:  2006-01-23       Impact factor: 3.876

5.  Computational investigation on the structure-activity relationship of the biradical mechanism for monoamine oxidase.

Authors:  Safiye S Erdem; Burcu Büyükmenekşe
Journal:  J Neural Transm (Vienna)       Date:  2011-04-08       Impact factor: 3.575

6.  Docking of novel reversible monoamine oxidase-B inhibitors: efficient prediction of ligand binding sites and estimation of inhibitors thermodynamic properties.

Authors:  K Yelekçi; O Karahan; M Toprakçi
Journal:  J Neural Transm (Vienna)       Date:  2007-03-31       Impact factor: 3.575

7.  Functional role of the "aromatic cage" in human monoamine oxidase B: structures and catalytic properties of Tyr435 mutant proteins.

Authors:  Min Li; Claudia Binda; Andrea Mattevi; Dale E Edmondson
Journal:  Biochemistry       Date:  2006-04-18       Impact factor: 3.162

Review 8.  Crystal structure of human monoamine oxidase B, a drug target enzyme monotopically inserted into the mitochondrial outer membrane.

Authors:  Claudia Binda; Frantisek Hubálek; Min Li; Dale E Edmondson; Andrea Mattevi
Journal:  FEBS Lett       Date:  2004-04-30       Impact factor: 4.124

9.  AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility.

Authors:  Garrett M Morris; Ruth Huey; William Lindstrom; Michel F Sanner; Richard K Belew; David S Goodsell; Arthur J Olson
Journal:  J Comput Chem       Date:  2009-12       Impact factor: 3.376

10.  Structure of human monoamine oxidase A at 2.2-A resolution: the control of opening the entry for substrates/inhibitors.

Authors:  Se-Young Son; Jichun Ma; Youhei Kondou; Masato Yoshimura; Eiki Yamashita; Tomitake Tsukihara
Journal:  Proc Natl Acad Sci U S A       Date:  2008-04-07       Impact factor: 11.205
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  1 in total

1.  Computational Chemistry and Molecular Modeling of Reversible MAO Inhibitors.

Authors:  Kemal Yelekçi; Safiye Sağ Erdem
Journal:  Methods Mol Biol       Date:  2023
  1 in total

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