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咪唑喹啉与牙龈蛋白酶R的分子对接分析 来自于…… (原文此处不完整)

Molecular docking analysis of imidazole quinolines with gingipain R from .

作者信息

Reddy Kanumuru Rahul, Rengasamy Gayathri, Sekaran Surya, Veeraraghavan Vishnu Priya, Sankaran Kavitha, Eswaramoorthy Rajalakshmanan

机构信息

Department of Biochemistry, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Science (SIMATS), Saveetha University, Chennai-600077.

Department of Biomaterials (Green lab), Saveetha Dental College and Hospital, Saveetha Institute of Medical and Technical Science (SIMATS), Saveetha University, Chennai-600077.

出版信息

Bioinformation. 2023 Jan 1;19(1):88-93. doi: 10.6026/97320630019088. eCollection 2023.

Abstract

is known to produce major virulence factor, Gingipain R that could penetrate the gingivae and cause tissue destruction. In this research we aim to target the gingipain R protein with imidazole quinoline derivatives (1-6) via insilico means. Molecular docking results show, compounds (1-6) have better affinity and amino acid interactions compared to the standard clinically proven drugs used as control group, and they obey Lipinski's rule of five and can be used as potential drug candidates to inhibit gingipain R.

摘要

已知其会产生主要毒力因子牙龈蛋白酶R,该酶可穿透牙龈并导致组织破坏。在本研究中,我们旨在通过计算机模拟手段,用咪唑喹啉衍生物(1 - 6)靶向牙龈蛋白酶R蛋白。分子对接结果表明,与用作对照组的经临床验证的标准药物相比,化合物(1 - 6)具有更好的亲和力和氨基酸相互作用,并且它们符合Lipinski的五规则,可作为抑制牙龈蛋白酶R的潜在药物候选物。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b477/10504515/a39c6e8f286f/97320630019088F1.jpg

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