DFT study on the structural and chemical properties of Janus kinase inhibitor drug Baricitinib

Abstract

Baricitinib is a small molecule used to treat moderate to severe rheumatoid arthritis (RA) in adults. It is an inhibitor of Janus kinase 1 and 2 (JAK1 and JAK2). It has also been repurposed as a potential treatment for Covid 19. The current study has been carried out to understand the structural and chemical properties of this molecule. The molecule is optimized by using density functional theory (DFT) method. The DFT calculations are performed using Gaussian 09 W software package. The bond lengths and bond angles between atoms in the molecules are investigated. The intramolecular interaction within the molecule is identified using the natural bond orbital (NBO) study. The atom in molecule (AIM) study is performed using Multiwfn software. All the calculations are performed at B3LYP /6311G++ (d, p) level of theory. The molecular parameters, such as first-order hyperpolarizability, HOMO-LUMO energy gap, global electrophilicity index, dipole moment, chemical potential, hardness, ionization energy and electron affinity are determined from the calculation. The molecular docking analysis of Baricitinib is also carried out against different target proteins such as 6VSB, 6W9C and 6LU7.