Quantitative Structure‐Activity Relationships on MAO Substrates by Means of Quantum Chemical Properties

F. Sanz, M. Martiń, F. Lapeña, F. Manaut

Research output: Contribution to journalArticleResearchpeer-review

12 Citations (Scopus)

Abstract

The structural and electrostatic requirements for the two types of monoamine oxidase (MAO) activity are quantitatively studied using similarity coefficients between the electron density and the molecular electrostatic potential (MEP) distributions of a set of substrates. For the comparison of electron density distributions, the RXY similarity coefficient is used. In the case of MEP a new similarity coefficient is defined. Correlations between these coefficients and the experimental activities are studied and the results are consistent with previous ones. This shows the interest of this two parameters in QSAR studies. Copyright © 1986 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim
Original languageEnglish
Pages (from-to)54-57
JournalQuantitative Structure‐Activity Relationships
Volume5
Issue number2
DOIs
Publication statusPublished - 1 Jan 1986

Keywords

  • electron density
  • MAO
  • MAO substrates
  • molecular electrostatic potential (MEP)
  • molecular similarity
  • Quantum chemical parameters

Fingerprint Dive into the research topics of 'Quantitative Structure‐Activity Relationships on MAO Substrates by Means of Quantum Chemical Properties'. Together they form a unique fingerprint.

  • Cite this

    Sanz, F., Martiń, M., Lapeña, F., & Manaut, F. (1986). Quantitative Structure‐Activity Relationships on MAO Substrates by Means of Quantum Chemical Properties. Quantitative Structure‐Activity Relationships, 5(2), 54-57. https://doi.org/10.1002/qsar.19860050204