植物化学物质对抗变形链球菌毒力靶点的分子对接:蛋白质组学对药物计划的洞察

Diego Romário da Silva, Tahyná Duda Deps, Otavio Akira Souza Sakaguchi, Edja Maria Melo de Brito Costa, Carlus Alberto Oliveira dos Santos, Joanilda Paolla Raimundo e Silva, Bruna Dantas da Silva, Frederico Favaro Ribeiro, Francisco Jaime Bezerra Mendonça-Júnior, Andréa Cristina Barbosa da Silva
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引用次数: 1

摘要

变形链球菌(S. mutans)是最普遍和与龋齿最相关的。在这里,我们的目的是确定,通过在计算机研究,潜在的生物活性分子对抗s.a mutans。选择了24种已证实对变形链球菌有作用的生物活性分子:1-甲氧基三叶油醇;5,7,2 ',4 ' -四羟基-8-薰衣草黄酮(苦参黄酮G);6, 8-diprenylgenistein;芹黄素;artocarpesin;artocarpin;darbergioidin;dihydrobiochanin;dihydrocajanin(5、2 ',4 ' -trihydroxy-7-methoxyisoflavanone);erycristagallin;Erystagallin;ferreirin;非瑟酮;山柰酚;licoricidin;licorisoflavan;licorisoflavan C;licorisoflavan E;毛地黄黄酮(3’,4’,5,7-tetrahydroxyflavone);malvidin-3 5-diglucoside;杨梅酮;orientanol B;槲皮素;和槲皮甙。此外,我们选择了该微生物毒力的9个重要靶蛋白作为药物靶点:抗原I/II(区V) (PDB: 1JMM);抗原I/II(羧基末端区)(PDB: 3QE5);Spap (PDB: 3OPU);UA159sp信号肽(PDB: 2I2J);TCP3信号肽(PDB: 2I2H);atp结合蛋白ComA (PDB: 3VX4);葡聚糖蔗糖酶(PDB: 3AIC);葡聚糖酶(PDB: 3VMO)和溶血素(PDB: 2RK5)。五个分子被发现是至少三个目标蛋白的最佳配体,突出显示以下化合物:11 (eryystagallin), 10 (erycristagallin), 1 (methoxyficifonilol), 20 (malvidin-3,5-二葡糖苷)和2 (sophorafavanone G),这表明这些化合物可能具有多靶点作用。因此,基于这些发现,应该进行体外和体内试验来验证这些化合物抑制变形链球菌毒力因子的有效性。此外,这些试验的有希望的结果将允许将这些植物成分纳入口服产品中,以控制蛀牙。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Molecular Docking of Phytochemicals against Streptococcus mutans Virulence Targets: A Proteomic Insight into Drug Planning
Streptococcus mutans (S. mutans) is the most prevalent and most associated with dental caries. Here we aim to identify, through an in silico study, potential bioactive molecules against S. mutans. Twenty-four bioactive molecules with proven action against S. mutans were selected: 1-methoxyficifolinol; 5,7,2′,4′-tetrahydroxy-8-lavandulylflavanone (sophoraflavanone G); 6,8-diprenylgenistein; apigenin; artocarpesin; artocarpin; darbergioidin; dihydrobiochanin A; dihydrocajanin (5,2′,4′-trihydroxy-7-methoxyisoflavanone); erycristagallin; Erystagallin; ferreirin; fisetin; kaempferol; licoricidin; licorisoflavan A; licorisoflavan C; licorisoflavan E; luteolin (3′,4′,5,7-tetrahydroxyflavone); malvidin-3,5-diglucoside; myricetin; orientanol B; quercetin; and quercitrin. Moreover, we selected nine important target proteins for the virulence of this microorganism to perform as drug targets: antigen I/II (region V) (PDB: 1JMM); Antigen I/II (carbox-terminal region) (PDB: 3QE5); Spap (PDB: 3OPU); UA159sp signaling peptide (PDB: 2I2J); TCP3 signaling peptide (PDB: 2I2H); ATP-binding protein ComA (PDB: 3VX4); glucanosucrase (PDB: 3AIC); dextranase (PDB: 3VMO), and Hemolysin (PDB: 2RK5). Five molecules were revealed to be the best ligands for at least three target proteins, highlighting the following compounds: 11 (erystagallin), 10 (erycristagallin), 1 (methoxyficifonilol), 20 (malvidin-3,5-diglucoside), and 2 (sophoraflavanone G), which indicates a possible multi-target action of these compounds. Therefore, based on these findings, in vitro and in vivo tests should be performed to validate the effectiveness of these compounds in inhibiting S. mutans virulence factors. Furthermore, the promising results of these assays will allow the incorporation of these phytoconstituents in products for oral use for the control of tooth decay.
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