Abstract

Cancer is an uncontrolled growth of normal cells and apoptosis has an important role in cancer progression and cancer treatment. Antiapoptotic proteins are overexpressed in several tumors including breast, brain, lung cancer cells. The protein-ligand interaction has a critical role in drug designing. The present study aims to evaluate the interaction of synthesized N-cyclohexylmethacrylamide (NCMA) with proteins using in silico molecular docking and toxicity analyses. The NCMA monomer was synthesized and characterized by our team, previously. Kinetics stability, binding affinities and toxic potential of protein-NCMA complex were examined with the aid of molecular simulation. The toxicity results of this study indicate that NCMA is a sample with low toxic potential. According to the docking results, NCMA may be a drug active substance with chemical modifications and toxicity results support this situation. The drug-likeness and ADMET parameters were screened properties of NCMA.

摘要

癌症是正常细胞的不受控制的生长，细胞凋亡在癌症进展和癌症治疗中具有重要作用。抗凋亡蛋白在几种肿瘤中过度表达，包括乳腺癌、脑癌、肺癌细胞。蛋白质-配体相互作用在药物设计中具有关键作用。本研究旨在评估合成的 N-环己基甲基丙烯酰胺 (NCMA) 与在计算机上使用的蛋白质的相互作用分子对接和毒性分析。之前，我们的团队合成并表征了 NCMA 单体。借助分子模拟检查了蛋白质-NCMA复合物的动力学稳定性、结合亲和力和毒性潜力。本研究的毒性结果表明，NCMA 是一种具有低毒性潜力的样品。根据对接结果，NCMA可能是一种具有化学修饰的药物活性物质，毒性结果支持这种情况。药物相似性和ADMET参数是NCMA的筛选特性。