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

Resultado de la investigación: Article

4 Citas (Scopus)

Resumen

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.

Idioma originalEnglish
Páginas (desde-hasta)162-167
Número de páginas6
PublicaciónChemical Physics Letters
Volumen618
DOI
EstadoPublished - 2 ene 2015

Huella dactilar

meloxicam
softness
drugs
Anti-Inflammatory Agents
Thiazoles
Molecular orbitals
Pharmaceutical Preparations
Density functional theory
electronics
Water
molecular orbitals
density functional theory
rings
water

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

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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.",
author = "Mart{\'i}nez-Araya, {Jorge Ignacio} and Daniel Glossman-Mitnik",
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T2 - Non-steroidal anti-inflammatory drugs

AU - Martínez-Araya, Jorge Ignacio

AU - Glossman-Mitnik, Daniel

PY - 2015/1/2

Y1 - 2015/1/2

N2 - 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.

AB - 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.

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EP - 167

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

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