Molecular Docking, Pharmacokinetic, and DFT Calculation of Naproxen and its Degradants

Moniruzzaman*¹, Mohammed Jabedul Hoque², Amrin Ahsan³ and Md Belayet Hossain³

Received: September 29, 2018;   Published: October 09, 2018

DOI: 10.26717/BJSTR.2018.09.001852

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Abstract

Most of the nonsteroidal anti-inflammation drugs (NSAID) have some demerits depending on type and nature of physical conditions and limit of doses. Herein, we report the optimization of Naproxen and its degradants employing density functional theory (DFT) with B3LYP/6-31g+(d,p) level theory to elucidate their thermal and molecular orbital properties. Molecular docking and nonbonding interactions have been performed against prostaglandin synthase protein (5F19) to search binding affinity and interactions of all compounds with the respective protein. Pharmacokinetic properties also calculated to search their absorption, metabolism, and carcinogenicity.

Keywords : Naproxen; Thermochemistry; HOMO-LUMO; Docking; Pharmacokinetic

Abbreviations : COX: Cyclooxygenase; DFT: Density Functional Theory; NSAID: Nonsteroidal Anti-Inflammation Drugs; PGH2: Prostaglandin H2; HOMO: Highest Occupied Molecular Orbital; LUMO: Lowest Unoccupied Molecular Orbital; QM: Quantum Mechanical; LYP: Lee, Yang and Parr’s; PDB: Protein Data Bank; SDF; Structure Data File; SMILES: Simplified Molecular-Input Line-Entry System; hERG: Human Ether-A-Go-Go-Related Gene; BBB: Blood Brain Barrier

Abstract | Introduction| Materials and Methods| Result and Discussion| Conclusion| Acknowledgement| References|