Docking Study of Ligands Targeting NLRP۳ Inflammatory Pathway for Endodontic Diseases
محل انتشار: نشریه متدهای شیمیایی، دوره: 7، شماره: 3
سال انتشار: 1402
نوع سند: مقاله ژورنالی
زبان: انگلیسی
مشاهده: 133
فایل این مقاله در 11 صفحه با فرمت PDF قابل دریافت می باشد
- صدور گواهی نمایه سازی
- من نویسنده این مقاله هستم
استخراج به نرم افزارهای پژوهشی:
شناسه ملی سند علمی:
JR_CHM-7-3_002
تاریخ نمایه سازی: 11 دی 1401
چکیده مقاله:
The NLRP۳ (NOD-like receptor family containing a pyrin domain ۳) inflammasome pathway has a crucial role in the dental immune system and is associated with the activation of the dental immune response. Therefore, it is a specific target for drug molecules to be selected in the treatment of endodontic diseases. Various NLRP۳ inflammatory and caspase-۱ inhibitors that exhibit effective inhibition against inflammatory conditions have been identified in previous studies. In this study, the human NLRP۳ model was constructed by the loop modeling method using computer-aided programs. Binding affinities, inhibition constants (Ki), and ligand-protein interactions of the selected ligands were calculated and investigated by molecular docking simulation against the inflammasome NLRP۳ and caspase-۱. Binding modes and calculations were performed according to Lamarckian genetic algorithm. The calculated docking scores for each ligand used in this study were between the range of -۵.۱ and -۱۱.۸ kcal/mol for the inhibitory activity. CY-۰۹ (a NLRP۳ inflammasome inhibitor) and VX-۷۶۵ (a caspase-۱ inhibitor) were shown to have the most desirable binding affinities, Ki values, and strong binding interactions in the NLRP۳ and human caspase-۱ binding pockets, respectively. The combination of CY-۰۹ and VX-۷۶۵ ligands can be used to prevent inflammation in the treatment of endodontic diseases. These inhibitors could be used in the future treatment of endodontic infections and to improve the viability of root canal drugs and pulp capping materials.
کلیدواژه ها:
NLRP۳ inflammasome inhibition Caspase ، ۱ inhibition Endodontic diseases Molecular docking
نویسندگان
Emine Erdag
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Near East University, Lefkosa TRNC, Mersin۱۰, Turkey
Meltem Kucuk
Department of Endodontics, Faculty of Dentistry, Near East University, Lefkosa TRNC, Mersin۱۰, Turkey
Umut Aksoy
Department of Endodontics, Faculty of Dentistry, Near East University, Lefkosa TRNC, Mersin۱۰, Turkey
Nurettin Abacioglu
Department of Pharmacology, Faculty of Pharmacy, Near East University, Lefkosa TRNC, Mersin۱۰, Turkey
Ahmet Ozer Sehirli
Department of Pharmacology, Faculty of Dentistry, Near East University, Lefkosa TRNC, Mersin۱۰, Turkey
مراجع و منابع این مقاله:
لیست زیر مراجع و منابع استفاده شده در این مقاله را نمایش می دهد. این مراجع به صورت کاملا ماشینی و بر اساس هوش مصنوعی استخراج شده اند و لذا ممکن است دارای اشکالاتی باشند که به مرور زمان دقت استخراج این محتوا افزایش می یابد. مراجعی که مقالات مربوط به آنها در سیویلیکا نمایه شده و پیدا شده اند، به خود مقاله لینک شده اند :