Background: Owing to its potential to interfere in microtubule dynamics in the mitotic phase of cell cycle and selectively induce apoptosis in cancer cells without affecting normal cells, noscapine and its synthetic analogues have been investigated by other research groups in different cell lines for their capability to be used as anti-cancer agents.

Objective: The present study is focused on the investigation of the mode of binding of noscapinoids with tubulin, prediction of target binding affinities and mapping of their spatial fingerprints (shape and electrostatic).

Methods: Molecular docking assisted alignment based 3D-QSAR was used on a dataset (43 molecules) having an inhibitory activity (IC₅₀ = 1.2-250 μM) against human lymphoblast (CEM) cell line.

Results and Conclusion: Key amino acid residues of target tubulin were mapped for the binding of most potent noscapine analogue (Compound 11) and were compared with noscapine. Spatial fingerprints of noscapinoids for favorable tubulin inhibitory activity were generated and are proposed herewith for further pharmacophoric amendments of noscapine analogues to design and develop novel potent noscapine based anti-cancer agents that may enter into drug development pipeline.

背景：由于它有可能在细胞周期的有丝分裂阶段干扰微管动力学，并在不影响正常细胞的情况下选择性地诱导癌细胞凋亡，其他研究小组已经在不同细胞系中研究了诺斯卡品及其合成类似物的能力。用作抗癌剂。

目的：本研究的重点是研究 noscapinoids 与微管蛋白的结合模式，预测目标结合亲和力并绘制它们的空间指纹（形状和静电）。

方法：基于 3D-QSAR 的分子对接辅助对齐用于对人淋巴母细胞 (CEM) 细胞系具有抑制活性 (IC ₅₀ = 1.2-250 μM)的数据集（43 个分子）。

结果和结论： 对目标微管蛋白的关键氨基酸残基进行了定位，用于最有效的那可品类似物（化合物 11）的结合，并与那可品进行比较。产生了具有良好微管蛋白抑制活性的 noscapinoids 的空间指纹图谱，并在此提出用于对 noscapine 类似物的进一步药效修正，以设计和开发可能进入药物开发管道的新型强效基于 noscapine 的抗癌剂。