Reactivity of etoricoxib based on computational study of molecular orbitals, molecular electrostatic potential surface and Mulliken charge analysis

Autor:	Ritika Sachdeva, Vijay Singh, A. K. Soni, G. S. S. Saini
Rok vydání:	2018
Předmět:	Nucleophile Computational chemistry Chemistry Pharmacological management Electrophile medicine Density functional theory Reactivity (chemistry) Molecular orbital Mulliken population analysis Etoricoxib medicine.drug
Zdroj:	AIP Conference Proceedings.
ISSN:	0094-243X
Popis:	Etoricoxib is one of the selective cyclooxygenase inhibitor drug which plays a significant role in the pharmacological management of arthritis and pain. The theoretical investigation of its reactivity is done using Density Functional Theory calculations. Molecular Electrostatic Potential Surface of etoricoxib and its Mulliken atomic charge distribution are used for the prediction of its electrophilic and nucleophilic sites. The detailed analysis of its frontier molecular orbitals is also done.Etoricoxib is one of the selective cyclooxygenase inhibitor drug which plays a significant role in the pharmacological management of arthritis and pain. The theoretical investigation of its reactivity is done using Density Functional Theory calculations. Molecular Electrostatic Potential Surface of etoricoxib and its Mulliken atomic charge distribution are used for the prediction of its electrophilic and nucleophilic sites. The detailed analysis of its frontier molecular orbitals is also done.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::95c58386ccf2a5ccc16ce562f7991d6c https://doi.org/10.1063/1.5033181 Zobrazit plný text záznamu