Boreak Nezar, Bhandi Shilpa
Department of Restorative Dental Sciences, College of Dentistry, Jazan University, Jazan 45142, Saudi Arabia.
Saudi J Biol Sci. 2022 Feb;29(2):905-910. doi: 10.1016/j.sjbs.2021.10.015. Epub 2021 Oct 25.
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 , and ongoing clinical studies for the therapeutic management of endodontic pulpitis.
新出现的临床证据突出了白细胞介素-8（IL8）与牙髓牙髓炎的关联。在中度/重度疼痛的牙髓炎患者的牙髓样本中发现IL8表达相对较高。据推测，IL8可被视为牙髓牙髓炎治疗的潜在靶点。使用一个由来自ZINC数据库的3072个小分子组成的文库来鉴定具有类药物特性的针对IL8的潜在先导分子。基于涉及分子对接、分子动力学模拟和MMPBSA分析的计算机辅助结构药物设计，我们发现小分子ZINC14613097可抑制IL8。本研究提供了一种新的先导分子，可在牙髓牙髓炎治疗管理的正在进行的临床研究中进一步验证。
