1. In-Silico modulation of Interleukin-8 (IL8) for the therapeutic management of endodontic pulpitis
- Author
-
Nezar Boreak and Shilpa Bhandi
- Subjects
Inhibitor ,business.industry ,Endodontic ,QH301-705.5 ,In silico ,Interleukin-8 ,Pulpitis ,Zinc database ,medicine.disease ,Bioinformatics ,ZINC14613097 ,Medicine ,Severe pain ,Pulp (tooth) ,Interleukin 8 ,Biology (General) ,General Agricultural and Biological Sciences ,business - Abstract
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.
- Published
- 2022