Reactivity Of Etoricoxib Based On Computational Study Of Molecular Orbitals, Molecular Electrostatic Potential Surface And Mulliken Charge Analysis

被引：1

作者：

Sachdeva, Ritika ^{[1
]}

Soni, Abhinav ^{[2
]}

Singh, V. P. ^{[1
]}

Saini, G. S. S. ^{[1
]}

机构：

[1] Panjab Univ, Dept Phys, Chandigarh 160014, India

[2] MG DAV Coll, Dept Phys, Bathinda 151001, India

来源：

2ND INTERNATIONAL CONFERENCE ON CONDENSED MATTER AND APPLIED PHYSICS (ICC-2017) | 2018年 / 1953卷

关键词：

INHIBITORS;

D O I：

10.1063/1.5033181

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

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.

引用

页数：4

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