Cordycepin, also known as 3′-deoxyadenosine, is a substance similar to adenosine found in the entomopathogenic fungus Cordyceps militaris. This fungus is recognized for its remarkable therapeutic properties. This study seeks to investigate the antitumor activity of cordycepin in Dalton's lymphoma (DL) malignant cancer cell line using cytotoxicity and apoptosis as key parameters. Molecular docking (MD) and molecular dynamic simulation (MDS) were used to further validate the wet lab findings. Cytotoxicity study revealed that cordycepin induced significant cytotoxicity (P ≤ 0.05) in the DL cell line after 24 h of treatment. The efficacy of cordycepin as an apoptotic agent was substantiated by the highly promising results obtained through the apoptotic assay, utilizing the acridine orange/ethidium bromide (AO/EB) dual staining method. Cordycepin interacted with the active sites of antiapoptotic target proteins (BCL-XL, SURVIVIN, BCL-2, BCL-B, HSP90, and IAP1), as demonstrated by MD study that corroborated the findings of cytotoxicity and apoptotic assays. The comparative examination of docking outcomes indicated that cordycepin exhibits higher affinity for HSP90 in comparison to other targets. Molecular dynamics simulation for 120 ns further validated the findings of MD as cordycepin remained bound with HSP90 throughout the entire simulation time (120 ns) with favourable binding energy.

虫草素，又称3'-脱氧腺苷，是一种与昆虫病原真菌蛹虫草中发现的腺苷类似的物质。这种真菌以其卓越的治疗特性而闻名。本研究旨在以细胞毒性和细胞凋亡为关键参数，研究虫草素在道尔顿淋巴瘤 (DL) 恶性癌细胞系中的抗肿瘤活性。分子对接（MD）和分子动力学模拟（MDS）用于进一步验证湿实验室的研究结果。 细胞毒性研究表明，虫草素处理 24 小时后，在 DL 细胞系中诱导显着的细胞毒性（P ≤ 0.05）。利用吖啶橙/溴化乙锭 (AO/EB) 双重染色方法进行细胞凋亡测定，获得了非常有前景的结果，证实了虫草素作为细胞凋亡剂的功效。MD 研究证实了虫草素与抗凋亡靶蛋白（BCL-XL、SURVIVIN、BCL-2、BCL-B、HSP90 和 IAP1）的活性位点相互作用，证实了细胞毒性和凋亡检测的结果。对接结果的比较检查表明，与其他靶标相比，虫草素对 HSP90 表现出更高的亲和力。120 ns 的分子动力学模拟进一步验证了 MD 的发现，因为虫草素在整个模拟时间（120 ns）内始终与 HSP90 保持结合，并具有良好的结合能。