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肿瘤坏死因子-α(TNF-α)是人体内重要的炎症因子。相关研究证明,TNF-α与苦参碱的抗炎活性密切相关,是苦参碱的抗炎靶标之一。将其作为受体靶标,根据药物拼接原理,以及分子对接的结果,从化合物数据库中筛选出具有酚羟基结构和水杨酸结构的活性基团,以苦参碱为母体拟合出81440个衍生物,其中对接计算得到与TNF-α结合打分值较为优异的衍生物19个,并将其合成。新化合物在小鼠耳廓肿胀和脚趾肿胀的药理实验中均显现出良好的抗炎活性,结果显示其与TNF-α的对接打分和药理实验相似。
Tumor necrosis factor-alpha (TNF-alpha) is an important inflammatory factor in the human body. Related studies have shown that TNF-α is closely related to the anti-inflammatory activity of matrine and is one of the anti-inflammatory targets of matrine. Based on the principle of drug splicing and the molecular docking results, the active groups with phenolic hydroxyl structure and salicylic acid structure were screened out from the compound database, and 81440 derivative matrices Among them, 19 derivatives which had excellent binding score to TNF-α were calculated and synthesized. The new compounds showed good anti-inflammatory activity in the pharmacological experiments of ear auricle swelling and toe swelling in mice and the results showed that the new compounds were similar to the docking scores and pharmacological experiments of TNF-α.