Natarajan Prabhu Manickam
College of Dentistry, Centre of Medical and Bio-Allied Health Sciences and Research, Ajman University, Ajman, UAE.
J Pharm Bioallied Sci. 2024 Dec;16(Suppl 5):S4731-S4740. doi: 10.4103/jpbs.jpbs_1235_24. Epub 2025 Jan 30.
Periodontitis is a slow progressing infection and has profound systemic implications. The influence of various therapeutic drugs to inhibit inflammation and promote bone regeneration has been studied. Introduction of newer congeners of older drugs necessitates testing the efficacy of newer drugs for the said use.
The aim was to determine the effectiveness of newer nitroimidazoles and fluoroquinolones for controlling and eliminating periodontal pathology by binding to the targets.
A total of 12 drugs were selected, and the chemical structure drugs used were retrieved form PubChem and development of 2d and 3d structures was done using chem draw software. Targets used were Gingipain K, FimA, Interleukin-1β, and Estrogen Receptor β. AutoDock version 4 software was used for in silico docking simulations. The binding free energy, inhibition constant, electrostatic energy, intermolecular energy, and total interaction surface are all provided by the docking tool. In this paper, the optimal docking pose for each target is chosen and presented.
From the results of the study, it can be observed that gatifloxacin and ciprofloxacin have more affinity and interactions with all four targets were analyzed.
This study has effectively tested nitroimidazoles and fluoroquinolones comparatively and proposed that fluoroquinolones are more effective for blocking periodontitis.
牙周炎是一种进展缓慢的感染性疾病，具有深远的全身影响。人们已经研究了各种治疗药物对抑制炎症和促进骨再生的影响。引入旧药的新型类似物需要测试这些新药在上述用途上的疗效。
目的是确定新型硝基咪唑类和氟喹诺酮类药物通过与靶点结合来控制和消除牙周病变的有效性。
总共选择了12种药物，从PubChem中检索所用药物的化学结构，并使用ChemDraw软件绘制二维和三维结构。使用的靶点是牙龈蛋白酶K、菌毛蛋白A、白细胞介素-1β和雌激素受体β。使用AutoDock 4软件进行计算机模拟对接。对接工具提供结合自由能、抑制常数、静电能、分子间能和总相互作用表面。本文选择并展示了每个靶点的最佳对接构象。
从研究结果可以看出，加替沙星和环丙沙星与所有四个靶点的亲和力和相互作用更强，并进行了分析。
本研究对硝基咪唑类和氟喹诺酮类药物进行了有效比较测试，并提出氟喹诺酮类药物在阻断牙周炎方面更有效。
