CHK1 is an essential kinase with a critical function in cell cycle arrest. Several potent inhibitors targeting CHK1 have been published, but most of them have failed in clinical trials. Acknowledging the emerging consequence of CHK1 inhibitors in medication of cancer, there is a demand for widening the chemical range of CHK1 inhibitors. In this research, we considered a set of in-house plant based semi-synthetic aminoarylbenzosuberene molecules as potential CHK1 inhibitors. Based on a combined computational research that consolidates molecular docking and binding free energy computations we recognized the crucial determinants for their receptor binding. The drug likeness of these molecules were also scrutinized based on their toxicity and bioavailibilty profile. The computational strategy indicates that the Bch10 could be regarded as a potential CHK1 inhibitor in comparison with top five co-crystallize molecules. Bch10 signifies a promising outlet for the development of potent inhibitors for CHK1.

CHK1 是一种必需的激酶，在细胞周期停滞中具有关键作用。已经发表了几种针对 CHK1 的强效抑制剂，但其中大多数在临床试验中都失败了。承认 CHK1 抑制剂在癌症药物治疗中的新兴后果，需要扩大 CHK1 抑制剂的化学范围。在这项研究中，我们考虑了一组基于内部植物的半合成氨基芳基苯并顺二烯分子作为潜在的 CHK1 抑制剂。基于整合分子对接和结合自由能计算的综合计算研究，我们认识到了它们受体结合的关键决定因素。这些分子的药物相似性也根据它们的毒性和生物利用度特征进行了审查。计算策略表明，与前五个共结晶分子相比，Bch10 可被视为潜在的 CHK1 抑制剂。Bch10 标志着开发有效的 CHK1 抑制剂的有希望的出路。