雷帕霉素靶蛋白（mTOR）激酶与经色谱表征的树叶提取物化合物的分子对接分析
Molecular docking analysis of mTOR protein kinase with chromatographically characterized compounds from leaves extract.
作者信息
Arumugam Dhanalakshmi, Ganesan Sasireka, Ayyakkalai Marikkannu Karthikeyan Kalimuthu
机构信息
Department of Zoology, N. M. S. S. Vellaichamy Nadar College, Madurai 625019, Tamil Nadu, India.
Department of Zoology, Sri Meenakshi Government Arts College for Women, Madurai 625002, Tamil Nadu, India.
出版信息
Bioinformation. 2022 Apr 30;18(4):381-386. doi: 10.6026/97320630018381. eCollection 2022.
The mTOR protein is known to be linked with cancer. Therefore, it is of interest to document the molecular docking analysis of mTOR protein kinase with chromatographically characterized compounds from Clerodendrum inerme L. leaves extract. The GC-MS analysis suggested that, totally 25 bioactive compounds were present in the extract of Clerodendrum inerme. Molecular docking analysis show that the bioactive compounds such as Triethoxysilanol, Piperazine dihydrochloridehydrate, 2,4(1H,3H)-Pyrimidinedione, 5-methyl and 4',7-Dihydroxyflavanone showed good glide score and glide energy within the acceptable and permissible limits of ADME properties for further consideration in drug discovery.
已知mTOR蛋白与癌症有关。因此，记录mTOR蛋白激酶与假茉莉叶提取物中经色谱表征的化合物的分子对接分析具有重要意义。气相色谱-质谱联用（GC-MS）分析表明，假茉莉提取物中总共存在25种生物活性化合物。分子对接分析显示，三乙氧基硅醇、哌嗪二盐酸盐水合物、2,4(1H,3H)-嘧啶二酮、5-甲基和4',7-二羟基黄酮等生物活性化合物在药物发现进一步考虑的ADME特性可接受和允许的限度内显示出良好的滑行评分和滑行能量。
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