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来自[具体来源未提及]的毒力因子蛋白牙本质溶素与恶唑哌嗪衍生物的分子对接分析。

Molecular docking analysis of a virulence factor protein dentilisin from with oxazole piperazine derivatives.

作者信息

Parthiban Kandeeban, Veeraraghavan Vishnu Priya, Sekaran Surya, Rengasamy Gayathri, Eswaramoorthy Rajalakshmanan

机构信息

Department of Biochemistry, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Chennai-600077.

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

出版信息

Bioinformation. 2023 Jan 31;19(1):57-62. doi: 10.6026/97320630019057. eCollection 2023.

DOI:10.6026/97320630019057
PMID:37720272
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10504502/
Abstract

Dentilisin is a surface protease synthesized by the cell wall of . This protein aids in the invasion of the periodontal tissue by causing infection. To identify drug molecules that have better results, homology modeling of the dentilisin protein was constructed, and molecular docking was performed with the oxazole compounds (1-6) taken from previous studies that are not yet clinically used. Data shows that compounds 1, 2, 3 show better inhibiting properties.

摘要

牙本质溶素是由……细胞壁合成的一种表面蛋白酶。这种蛋白质通过引发感染来协助对牙周组织的侵袭。为了鉴定效果更佳的药物分子，构建了牙本质溶素蛋白的同源建模，并与先前研究中尚未临床应用的恶唑化合物（1 - 6）进行了分子对接。数据表明，化合物1、2、3显示出更好的抑制特性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/643f/10504502/1d237f4e2b9d/97320630019057F4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/643f/10504502/30a9102fafbc/97320630019057F1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/643f/10504502/c7726f2c2894/97320630019057F2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/643f/10504502/66a502ef9248/97320630019057F3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/643f/10504502/1d237f4e2b9d/97320630019057F4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/643f/10504502/30a9102fafbc/97320630019057F1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/643f/10504502/c7726f2c2894/97320630019057F2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/643f/10504502/66a502ef9248/97320630019057F3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/643f/10504502/1d237f4e2b9d/97320630019057F4.jpg

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