The substituent effect from the perspective of local hyper-softness. An example applied on normeloxicam, meloxicam and 4-meloxicam: Non-steroidal anti-inflammatory drugs
MetadataShow full item record
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. © 2014 Elsevier B.V. All rights reserved.
Showing items related by title, author, creator and subject.
A theoretical assessment of antioxidant capacity of flavonoids by means of local hyper–softness (2020) Sandoval-Yañez C.; Mascayano C.; Martínez-Araya J.I. (Elsevier B.V., 2018)
Erratum: Towards the rationalization of catalytic activity values by means of local hyper-softness on the catalytic site: A criticism about the use of net electric charges (Phys. Chem. Chem. Phys (2015) DOI: 10.1039/c5cp03822g) (2020) Martínez-Araya J.I.; Grand A.; Glossman-Mitnik D. (Royal Society of Chemistry, 2016)