Quantum Chemical, Molecular Docking, and ADMET Predictions of Ketorolac and its Modified Analogues

Moniruzzaman*^1,2, Mohammed Jabedul Hoque³, Mohammad Nasir Uddin², Amrin Ahsan² and Tareq Mahmud²

Received: November 20, 2018;   Published: December 05, 2018

DOI: 10.26717/BJSTR.2018.11.002151

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Abstract

Ketorolac (K) is a non-steroidal agent with potent analgesic and moderate anti-inflammation activity. Adverse health effect and resistant of drugs indicate the importance of the discovery of new potential candidate. Recently, it has been seen the trait of modifying drugs using halogens and alkyl groups play an important role in improving drug performance. All the structures are optimized by employing density functional theory with B3LYP/6-31g (d,p) level theory. Thermal, molecular orbital, electrostatic potential properties have been calculated to investigate their physicochemical properties. From molecular docking, nonbonding interactions, and ADMET calculation it is found that most of the designed structures have better biochemical activity. Finally, this study can be helpful to design a new analgesic agent.

Keywords : Drug Design; Ketorolac; Density Functional Theory; HOMO-LUMO; Molecular Docking; ADMET Nonbonding Interactions

Abbreviations : NSAID: Non-Steroidal Anti-Inflammatory Drugs; COX: Cyclooxygenase; HOMO: Highest Occupied Molecular Orbital; LUMO: Lowest Unoccupied Molecular Orbital; DFT: Density Functional Theory; LYP: Lee Yang and Parr; PDB: Protein Data Bank; ADMET: Absorption Distribution Metabolism Excretion and Toxicity; MEP: Molecular Electrostatic Potential; hERG: Human Ether-a-go-go-Related Gene