In Silico Insights on IL-6: A Potential Target for Multicentric Castleman Disease

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Author(s): Abhishek Aher, Trishang Udhwani, Ravina Khandelwal, Aakanksha Limaye, Tajamul Hussain, Anuraj Nayarisseri*, Sanjeev Kumar Singh.

Journal Name: Current Computer-Aided Drug Design

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Abstract:

BACKGROUND: Multicentric Castleman Disease (MCD) is a confrontational lymphoproliferative disorder described by symptoms such as lymph node proliferation, unwarranted secretion of inflammatory cytokines, hyperactive immune system, and in severe cases, multiple organs dysfunction. Interleukin-6 (IL-6) is a pleiotropic cytokine which is involved in a large range of physiological processes in our body such as pro-inflammatory, anti-inflammation, differentiation of T-cells and is reported to be a key pathological factor in MCD. In the case of MCD, it was observed that IL-6 is overproduced from T-cells and macrophage which disturbs Hepcidin, a vital regulator of iron trafficking in macrophage. The present study endeavors to expound the inhibitor which binds to IL-6 protein receptor with high affinity.

METHODS: MolegroVirtual Docker software was employed to find the best-established drug from the list of selected inhibitors of IL-6. This compound was subjected to virtual screening against PubChem database to get inhibitors with very similar properties. These inhibitors were docked to obtain a compound binding with high affinity to the target protein. The established drug and the virtual screened drug were subjected to relative analysis of interactivity energy variables, ADMET studies and BOILED-egg plot study.

RESULTS: Among all the selected inhibitors, the virtual screened compound PubChem CID: 101119084 is seen to possess the highest affinity with the target protein. Comparative studies and ADMET analysis further implicate this compound as a better inhibitor of the IL-6 protein.

CONCLUSION: Hence, this compound recognized in the study possesses high potential as an IL-6 inhibitor which might assist in the treatment of Multicentric Castleman Disease and should be examined for its efficiency by in vivo studies.

Keywords: IL-6 Inhibitors, Multicentric Castleman Disease, Virtual Screening, Molecular Docking, ADMET

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(E-pub Ahead of Print)
DOI: 10.2174/1573409915666190902142524
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