25 new trans-stilbene and trans-stilbazole derivatives were investigated using in vitro and in silico techniques. The selectivity and potency of the compounds were assessed using commercial ELISA test. The obtained results were incorporated into 2D QSAR assay. The most promising compound 4-nitro-3′,4′,5′-trihydroxy-trans-stilbene (N1) was synthetized and its potency and selectivity were confirmed. N1 was classified as preferential COX-2 inhibitor. Its ability to inhibit COX-2 in MCF-7 cell line was established and its cytotoxicity by MTT test was assessed. The compound was more cytotoxic than celecoxib within studied concentration range. Finally, the investigated trans-stilbene was docked into COX-1 and COX-2 active sites using “CDOCKER” protocol.

使用体外和计算机模拟技术研究了25种新的反式-stilbene和反式-stilbazole衍生物。使用商业化的ELISA测试评估化合物的选择性和效力。将获得的结果整合到2D QSAR分析中。合成了最有希望的化合物4-硝基-3'，4'，5'-三羟基-反式-sti（N1），并确认了其效力和选择性。N1被列为优先COX-2抑制剂。建立了其在MCF-7细胞系中抑制COX-2的能力，并通过MTT试验评估了其细胞毒性。在研究的浓度范围内，该化合物比塞来昔布更具细胞毒性。最后，调查的跨性别使用“ CDOCKER”协议将-stilbene插入COX-1和COX-2活性位点。