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In-Silico modulation of Interleukin-8 (IL8) for the therapeutic management of endodontic pulpitis
Emerging clinical evidences highlight the association of Interleukin-8 (IL8) with endodontic pulpitis. Relatively higher expression of IL8 has been found in the pulp samples of pulpitis patients with moderate/severe pain. It is speculated that IL8 can be considered as a potential target for therapeu...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Elsevier
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8848128/ https://www.ncbi.nlm.nih.gov/pubmed/35197758 http://dx.doi.org/10.1016/j.sjbs.2021.10.015 |
Sumario: | Emerging clinical evidences highlight the association of Interleukin-8 (IL8) with endodontic pulpitis. Relatively higher expression of IL8 has been found in the pulp samples of pulpitis patients with moderate/severe pain. It is speculated that IL8 can be considered as a potential target for therapeutics of endodontic pulpitis. A library consisting of 3072 small molecules from the ZINC database was used to identify potential lead molecules with drug-like properties against the IL8. Based on the in-silico structure-assisted drug designing involving molecular docking, MD simulations, and MMPBSA analyses, we found a small molecule ZINC14613097 inhibits IL8. This study provides a new lead molecule than can be further validated in in-vitro, in-vivo, and ongoing clinical studies for the therapeutic management of endodontic pulpitis. |
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