PDF(Pubmed)
Abstract：
UNASSIGNED: Pulpal and periradicular diseases stem from immune reactions to microbiota, causing inflammation. Limited blood supply hampers dental pulp self-healing. Managing inflammation involves eliminating bacteria and reducing pro-inflammatory mediators especially MMP-9, which has a significant correlation with pulpitis. s. Flavonoids like Hesperidin, Baicalein, Epigallocatechin gallate, Genistein, Icariin, and Quercetin show potential for pulp capping.
UNASSIGNED: This in-silico study compares various Flavonoids for their anti-inflammatory effects on MMP-9, with Chlorhexidine as a control, a known MMP-9 inhibitor.
UNASSIGNED: Protein and Ligand Preparation: The human MMP-9 catalytic domain (PDB ID: 4XCT) structure was retrieved, and necessary modifications were made. Flavonoids from PubChem database were prepared for docking using AutoDock Vina. A grid for docking was created, and molecular dynamics simulations were conducted using Gromacs-2019.4 with GROMOS96 force field. Trajectory analysis was performed, and MM-PBSA calculation determined binding free energies.
UNASSIGNED: Analysis of MMP-9 and ligand interactions revealed Hesperidin\'s high binding affinity, forming numerous hydrogen bonds with specific amino acids. Molecular dynamics simulations confirmed stability, with RMSD, RMSF, Rg, and SASA indicating consistent complex behaviour over 100 ns. MM-PBSA calculation affirmed favourable energy contributions in MMP-9-Hesperidin interactions.
UNASSIGNED: MMP-9 plays a crucial role in prognosis of pulpitis. Incorporating MMP-9 inhibitors into pulp capping agents may enhance therapeutic efficacy. Hesperidin emerges as a potent MMP-9 inhibitor, warranting further in vivo validation against other agents.
UNASSIGNED: This in-silico study compares various Flavonoids for their anti-inflammatory effects on MMP-9, with Chlorhexidine as a control, a known MMP-9 inhibitor.
UNASSIGNED: Protein and Ligand Preparation: The human MMP-9 catalytic domain (PDB ID: 4XCT) structure was retrieved, and necessary modifications were made. Flavonoids from PubChem database were prepared for docking using AutoDock Vina. A grid for docking was created, and molecular dynamics simulations were conducted using Gromacs-2019.4 with GROMOS96 force field. Trajectory analysis was performed, and MM-PBSA calculation determined binding free energies.
UNASSIGNED: Analysis of MMP-9 and ligand interactions revealed Hesperidin\'s high binding affinity, forming numerous hydrogen bonds with specific amino acids. Molecular dynamics simulations confirmed stability, with RMSD, RMSF, Rg, and SASA indicating consistent complex behaviour over 100 ns. MM-PBSA calculation affirmed favourable energy contributions in MMP-9-Hesperidin interactions.
UNASSIGNED: MMP-9 plays a crucial role in prognosis of pulpitis. Incorporating MMP-9 inhibitors into pulp capping agents may enhance therapeutic efficacy. Hesperidin emerges as a potent MMP-9 inhibitor, warranting further in vivo validation against other agents.
摘要：
■牙髓和神经根周疾病源于对微生物群的免疫反应，引起炎症。有限的血液供应阻碍了牙髓的自我修复。控制炎症涉及消除细菌和减少促炎介质，尤其是与牙髓炎有显著相关性的MMP-9。类黄酮，如橙皮苷，黄芩素,表没食子儿茶素没食子酸酯，金雀异黄素,淫羊藿苷,槲皮素显示出盖髓的潜力。
■这项计算机研究比较了各种黄酮类化合物对MMP-9的抗炎作用，并以氯己定作为对照，一种已知的MMP-9抑制剂。
■蛋白质和配体制备：检索到人MMP-9催化结构域（PDBID：4XCT）结构，并进行了必要的修改。使用AutoDockVina制备来自PubChem数据库的类黄酮用于对接。创建了一个对接网格，使用Gromacs-2019.4和GROMOS96力场进行了分子动力学模拟。进行了轨迹分析，和MM-PBSA计算确定结合自由能。
■分析MMP-9和配体相互作用显示橙皮苷的高结合亲和力，与特定氨基酸形成许多氢键。分子动力学模拟证实了稳定性，与RMSD，RMSF,Rg,和SASA表明超过100ns的一致复杂行为。MM-PBSA计算证实了MMP-9-橙皮苷相互作用中有利的能量贡献。
■MMP-9在牙髓炎的预后中起着至关重要的作用。将MMP-9抑制剂掺入纸浆覆盖剂可以增强治疗功效。橙皮苷是一种有效的MMP-9抑制剂，保证对其他药物的进一步体内验证。
■这项计算机研究比较了各种黄酮类化合物对MMP-9的抗炎作用，并以氯己定作为对照，一种已知的MMP-9抑制剂。
■蛋白质和配体制备：检索到人MMP-9催化结构域（PDBID：4XCT）结构，并进行了必要的修改。使用AutoDockVina制备来自PubChem数据库的类黄酮用于对接。创建了一个对接网格，使用Gromacs-2019.4和GROMOS96力场进行了分子动力学模拟。进行了轨迹分析，和MM-PBSA计算确定结合自由能。
■分析MMP-9和配体相互作用显示橙皮苷的高结合亲和力，与特定氨基酸形成许多氢键。分子动力学模拟证实了稳定性，与RMSD，RMSF,Rg,和SASA表明超过100ns的一致复杂行为。MM-PBSA计算证实了MMP-9-橙皮苷相互作用中有利的能量贡献。
■MMP-9在牙髓炎的预后中起着至关重要的作用。将MMP-9抑制剂掺入纸浆覆盖剂可以增强治疗功效。橙皮苷是一种有效的MMP-9抑制剂，保证对其他药物的进一步体内验证。
