ArticleMaterials today. Proceedings2022
DFT study on the structural and chemical properties of Janus kinase inhibitor drug Baricitinib.
Article in Materials today. Proceedings, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
2 citing papers in PubMed, 13 citations in OpenAlex.
- RiSKs in Computational Modeling of Isoform-Selective RSK Inhibitors.Journal of chemical information and modeling · 2025Review
- Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
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.
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What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.