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In connection with our continuous efforts in the synthesis of derivatives from major compounds isolated from traditional medicinal plants, in the present study we have attempted to synthesize the furan-conjugated aloe-emodin derivatives ( 5a–j ) using a three-component reaction. The synthesized derivatives were assessed for anticancer activity against five different cancer cell lines using the  in vitro  MTT assay and the results showed that most of the derivatives are potent against cancer cells comparing with the control. Compounds  5a  and  5e  showed excellent activity against all the cancer cells with less than 12.5 µM and arrested the cell cycle at the G0/G1 phase in both CAL27 and SCC9 cells. Compound  5e  induces the early apoptosis in CAL27 cells and compounds  5a  and  5e  induce early and late apoptosis, respectively, in SCC9 cells. Moreover, compounds  5b ,  5c ,  5i , and  5j  showed excellent anti-inflammatory activity in LPS-stimulated RAW 264.7 cells by inhibiting IL-6 production. The molecular docking studies revealed that compound  5e  has strong interaction with the CLK kinase and protein kinase II through hydrogen binding Asp325 and Lys290.

Design, synthesis, cytotoxic, and anti-inflammatory activities of some novel analogues of aloe-emodin isolated from the rhizomes of Rheum emodi