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Lomustine Analogous Drug Structures for Intervention of Brain and Spinal Cord Tumors: The Benefit of In Silico Substructure Search and Analysis

机译：洛莫斯汀类似物用于干预脑和脊髓肿瘤的药物结构：计算机硅子结构搜索和分析的好处

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Lomustine is a nitrosourea anticancer agent shown to be effective for treatment of childhood medulloblastoma. In silico substructure searches produced 17 novel nitrosourea agents analogous to lumustine and retaining activity for DNA alkylation and cytotoxic activity. The mean values for LogP, polar surface area, formula weight, number of oxygens & nitrogens, and rotatable bonds were 2.524, 62.89 Anstroms2, 232.8, 5, and 2, respectively. All 17 agents have formula weight less than 450 and LogPless than 5, two criteria preferred for blood-brain barrier penetration. These agents have a polar surface area less than 90 Angstroms2. Each show zero violations of the Rule of five indicating favorable drug likeness and oral drug activity. Hierarchical cluster analysis indicated that 16 of the novel agents were highly similar to lomustine, save for agent 12 which bears a hydroxylated branched carbon substituent. A total of 17 novel anticancer agents were elucidated having molecular properties very effective for penetrating through the BBB and into the central nervous system. This study shows the effectiveness of in silico search and recognition of anticancer agents that are suitable for the clinical treatment of brain tumors.
机译：洛莫斯汀是一种亚硝基脲抗癌剂，对治疗儿童成年髓母细胞瘤有效。在计算机子结构搜索中，产生了17种新颖的亚硝基脲类药物，它们类似于发光素并具有DNA烷基化和细胞毒性活性。 LogP，极性表面积，分子式重量，氧和氮的数量以及可旋转键的平均值分别为2.524、62.89 Anstroms2、232.8、5和2。所有17种药物的配方重量均小于450，LogP小于5，这是血脑屏障渗透的两个优先标准。这些试剂的极性表面积小于90埃。每项都显示零违反五项规则，表明药物相似性和口服药物活性良好。层次聚类分析表明，除了具有羟基化支链碳取代基的试剂12外，其中的16种新试剂与洛莫司汀高度相似。阐明了总共17种具有非常有效的分子特性的新型抗癌剂，这些分子特性对于穿透BBB进入中枢神经系统非常有效。这项研究显示了计算机搜索和识别适用于脑肿瘤临床治疗的抗癌药物的有效性。

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