The substituent effect from the perspective of local hyper-softness. An example applied on normeloxicam, meloxicam and 4-meloxicam: Non-steroidal anti-inflammatory drugs

Jorge Ignacio Martínez-Araya, Daniel Glossman-Mitnik

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

Normeloxicam, meloxicam and 4-meloxicam were analyzed from the perspective of the conceptual density functional theory perspective to determine the substituent effect exerted by the methyl group that is located at the thiazole ring. This analysis was performed in absence and presence of water. The position of the methyl group suggests that differences that have been experimentally reported in a previous paper can be mainly attributable to electronic effects exerted by the substituent aforementioned group. Finally, the use of total electronic densities is encouraged in future calculations instead of densities of frontier molecular orbitals to obtain more accurate results.

Original languageEnglish
Pages (from-to)162-167
Number of pages6
JournalChemical Physics Letters
Volume618
DOIs
Publication statusPublished - 2 Jan 2015

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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