Quantum chemical structure–activity relationships on β‐carbolines as natural monoamine oxidase inhibitors

M. Martin, F. Sanz, M. Campillo, L. Pardo, J. Perez, J. Turmo, J. M. Aulló

Research output: Contribution to journalArticleResearchpeer-review

30 Citations (Scopus)

Abstract

The electron density and the molecular electrostatic potential of the β‐carbolines are studied using ab initio STO‐3G wave functions. The analysis was done from the point of view of a previous model built with monoamine oxidase substrates and irreversible inhibitors. The results confirm the usefulness of the model and make it possible to propose new precision to the molecular electrostatic potential patterns needed to have monoamine oxidase inhibitory activity. Copyright © 1983 John Wiley & Sons, Inc.
Original languageEnglish
Pages (from-to)1643-1652
JournalInternational Journal of Quantum Chemistry
Volume23
Issue number4
DOIs
Publication statusPublished - 1 Jan 1983

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