这项研究描述了新型咯嗪类似物作为有效抗肿瘤剂的开发，其对肿瘤细胞的选择性增强。体外研究了 45 种新化合物中的 29 种对两种人类肿瘤细胞系（即人 T 细胞急性淋巴细胞白血病细胞系 (CCRF-HSB-2) 和人口腔表皮样癌细胞系）的生长抑制活性。线（KB），抗肿瘤剂“Ara-C”作为本研究的阳性参考。化合物 9e 和 10J 在其类似物中对两种肿瘤细胞系（CCRF-HSB-2 和 KB）的抵抗力最高。相关性分析表明 IC50 值与 AutoDock 结合自由能或计算抑制 (Ki) 之间存在密切关系。该研究使用 GOLD 5.2.2、AutoDock 4.2 和 Accelrys Discovery Studio 3.5，通过与基于结构的药物设计 (SBDD) 集成的高级建模工具，深入研究结构-活性关系 (SAR)。使用 ProTox-II 和 Swiss ADME 对最有效的咯嗪衍生物的理化性质、药代动力学、药物相似性和毒性进行预测，以提高选择性的有效抗肿瘤药物。

This study describes the development of novel alloxazine analogues as potent antitumor agents with enhanced selectivity for tumour cells. Twenty-nine out of 45 newly compounds were investigated in vitro for their growth inhibitory activities, against two human tumour cell lines, namely, the human T-cell acute lymphoblastoid leukaemia cell line (CCRF-HSB-2) and human oral epidermoid carcinoma cell line (KB), and the antitumor agent "Ara-C" was used as a positive reference in this investigation. Compounds 9e and 10J were the highest among their analogues, against both tumour cell lines (CCRF-HSB-2 and KB). Correlation analyses demonstrated a strong relationship between the IC50 values and AutoDock binding free energy or calculated inhibition (Ki). The study delves into structure-activity relationships (SARs) through advanced modelling tools integrated with structure-based drug design (SBDD) using GOLD 5.2.2, AutoDock 4.2, and Accelrys Discovery Studio 3.5. Physicochemical properties, pharmacokinetics, drug-likeness, and toxicity predictions of the most potent alloxazine derivatives were conducted using ProTox-II and Swiss ADME for effective antitumor agents with improved selectivity.