Optimization of structures, biochemical properties of ketorolac and its degradation products based on computational studies.

ABSTRACT:

Background

Ketorolac (KTR) is used as an analgesic drug with an efficacy close to that of the opioid family. It is mainly used for the short term treatment of post-operative pain. It can inhibit the prostaglandin synthesis by blocking cyclooxygenase (COX).

Methods

In this investigation, the inherent stability and biochemical interaction of Ketorolac (KTR) and its degradation products have been studiedon the basis of quantum mechanical approaches. Density functional theory (DFT) with B3LYP/ 6-31G (d) has been employed to optimize the structures. Thermodynamic properties, frontier molecular orbital features, dipole moment, electrostatic potential, equilibrium geometry, vibrational frequencies and atomic partial charges of these optimized structureswere investigated. Molecular

SUBMITTER: Uzzaman M 

PROVIDER: S-EPMC6593035 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature