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

Sonia, Chiging; Devi, Th. Gomti; Karlo, T.

doi:10.1016/j.matpr.2022.04.868

Cited by 9 publications

(1 citation statement)

References 29 publications

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“…The B3LYP/6-311G(d,p) and B3LYP/SDD techniques were used to do all of the DFT calculations, which were done in Gaussian 09 software [12,13]. For conformational analysis, a quasi-experimental technique was adopted.…”

Section: Methodsmentioning

confidence: 99%

DFT Calculations and Molecular Docking Study in 6-(2”-Pyrrolidinone-5”-Yl)-(-) Epicatechin Molecule From Flavonoids

BAĞLAN>

Yıldıko

GÖREN>

2023

Eskişehir Teknik Üniversitesi Bilim Ve Teknoloji Dergisi B - Teorik Bilimler

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The 6-311G(d,p) and SDD basis sets have been used to calculate the vibration frequencies, and the DFT/B3LYP approach was used to optimize the structure. The energy gap of the molecule has been calculated using the lowest unoccupied molecular orbital (LUMO) with the highest occupied molecular orbital (HOMO). The stability and charge delocalization of the Title molecule have been investigated using natural bond orbital (NBO) analysis. The dipole moment, polarizability, and first-order hyperpolarizability, as well as the molecular electrostatic potentially (MEP) and thermodynamic features, have been used to compute the nonlinear optical (NLO) behavior of the title molecule. The Schrödinger program was used to conduct molecular docking works to determine information about the interactions between the AChE and BChE enzymes and the chemical. In addition, a molecular docking study was analyzed for compounds PEP with AChE and BChE synthase binding protenins (PDB:4M0E) and (PDB:6SAM) using the Discovery Studio 2021 Client program. Compound AChE showed -7.105 kcal/mol while compounds BChE showed a inding score of -7.784 kcal/mol.

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Section: Methodsmentioning

confidence: 99%