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Bioinformation. 2019 Feb 28;15(2):121-130. doi: 10.6026/97320630015121. eCollection 2019.

Virtual Screening of IL-6 Inhibitors for Idiopathic Arthritis.

Author information

1
In silico Research Laboratory, Eminent Biosciences, Mahalakshmi Nagar,Indore - 452010,Madhya Pradesh, India.
2
Bioinformatics Research Laboratory, LeGene Biosciences Pvt Ltd.,Mahalakshmi Nagar,Indore - 452010,Madhya Pradesh,India.
3
Computer Aided Drug Designing and Molecular Modelling Lab,Department of Bioinformatics, Alagappa University, Karaikudi-630 003, Tamil Nadu, India.

Abstract

Juvenile idiopathic arthritis (JIA) is a heterogeneous disease characterized by the arthritis of unknown origin and IL6 is a known target for JIA. 20 known inhibitors towards IL-6 were screened and Methotrexate (MTX) having PubChem ID: 126941 showed high binding capacity with the receptor IL-6. The similarity searching with this compound gave 269 virtual screened compounds. The said screening presented 269 possible drugs having structural similarity to Methotrexate. The docking studies of the screened drugs separated the compound having PubChem CID: 122677576 (re-rank value of -140.262). Toxicity and interaction profile validated this compound for having a better affinity with the target protein. Conclusively, this study shows that according to ADMET profile and BOILED-Egg plot, the compound (PubChem CID: 122677576) obtained from Virtual Screen could be the best drug in future during the prevention of juvenile idiopathic arthritis. In the current study, the drug CID: 122677576 is a potent candidate for treating JIA. The pharmacophore study revealed that the drug CID: 122677576 is a non-inhibitor of CYP450 microsomal enzymes and was found to be non-toxic, similar to the established drug Methotrexate (CID: 126941). It has a lower LD50 value of 2.6698mol/kg as compared to the established compound having LD50 value as 23.4955mol/kg. Moreover, the compound was found to be non-carcinogenic.

KEYWORDS:

IL-6; Idiopathic Arthritis; Molecular Docking; Virtual Screening

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