Molecular Dynamic Screening Sesquiterpenoid Pogostemon Herba as Suggested Cyclooxygenase Inhibitor.
Molecular Dynamic Screening Sesquiterpenoid Pogostemon Herba as Suggested Cyclooxygenase Inhibitor.
复制标题
DOI：
10.5455/aim.2016.24.332-337
复制
发表时间：
2016-10
期刊：
影响因子：
--
通讯作者：
Kikuchi T
中科院分区：
文献类型：
--
作者：
Raharjo SJ;Kikuchi T
虚拟分子动态倍半萜广霍香(CID56928117、CID94275、CID107152和CID519743)具有环氧合酶(COX-1/COX-2)选择性抑制活性。倍半萜类化合物与COX-1和COX-2的分子相互作用研究使用Hex 8.0的分子对接工具，并使用Discovery Studio Client 3.5软件工具和虚拟分子动力学1.9.1软件进一步可视化相互作用。用AMBER12软件计算了分子动力学相互作用的结合能。倍半萜类化合物的分析表明，CID56928117、CID94275、CID107152和CID519743是COX-1和COX-2的抑制剂。总的来说，结合能计分计算(用PBSA模型溶剂)倍半萜类化合物：CID519743被推荐为非选择性抑制剂的候选者，CID56928117和CID94275被推荐为选择性COX-1抑制剂的候选者，CID107152被推荐为选择性COX-2抑制剂的候选者。
Virtual molecular dynamic sesquiterpenoid Pogostemon Herba (CID56928117, CID94275, CID107152, and CID519743) have screening as cyclooxygenase (COX-1/COX-2) selective inhibitor. Molecular interaction studies sesquiterpenoid compounds with COX-1 and COX-2 were using the molecular docking tools by Hex 8.0 and interactions were further visualized using by Discovery Studio Client 3.5 software tool and Virtual Molecular Dynamic 1.9.1 software. The binding energy calculation of molecular dynamic interaction was calculated by AMBER12 software. The analysis of the sesquiterpenoid compounds showed that CID56928117, CID94275, CID107152, and CID519743 have suggested as inhibitor of COX-1 and COX-2. Collectively, the scoring binding energy calculation (with PBSA Model Solvent) sesquiterpenoid compounds: CID519743 had suggested as candidate for non-selective inhibitor; CID56928117 and CID94275 had suggested as candidate for a selective COX-1 inhibitor; and CID107152 had suggested as candidate for a selective COX-2 inhibitor.