化学
硫杂蒽酮
对接(动物)
取代基
赫拉
埃罗替尼
IC50型
体外
立体化学
氢键
组合化学
表皮生长因子受体抑制剂
药理学
表皮生长因子受体
生物化学
分子
有机化学
聚合物
受体
护理部
医学
聚合
光致聚合物
作者
Faris Hermawan,Jumina Jumina,Harno Dwi Pranowo,Eti Nurwening Sholikhah,Mampitiya Arachchige Gayani Iresha
标识
DOI:10.1002/slct.202203076
摘要
Thioxanthone derivatives were docked, synthesized, and tested for their anticancer activity. The molecular docking results showed that 1-hydroxythioxanthone, 2-chloro-1-hydroxythioxanthone, and 4-chloro-1-hydroxythioxanthone gave lower binding energy than erlotinib demonstrating that those thioxanthones have stronger interaction in the active site of EGFR protein. The addition of one hydroxyl and chloro groups on 1-hydroxythioxanthone greatly enhanced its inhibition in EGFR protein. All thioxanthone derivatives had hydrogen bonding interaction with MET769 residue. The in vitro anticancer assay against all cancer cells (T47D, HeLa, WiDr, A549) revealed that 2-chloro-1-hydroxythioxanthone and 4-chloro-1-hydroxythioxanthone gave lower IC50 than 1-hydroxythioxanthone due to the addition of one chloro substituent. Meanwhile, 1,3-dihydroxythioxanthone exhibited the strongest anticancer activity, as well as the highest selectivity index (3.22–19.55) among the other thioxanthones. Based on these findings, 1,3-dihydroxythioxanthone is a potential anticancer drug candidate for further development in the future.
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