Remarkable anti-breast cancer activity and molecular docking studies of ferrocene tethered pyrimidobenzothiazoles and pyrimidobenzimidazoles

Two new series of structurally diverse ferrocene tethered pyrimidobenzothiazoles and pyrimidobenzimidazoles were rationally designed, synthesized and evaluated for their in vitro anticancer activity against human breast cancer cell lines. Among the synthesized series, five molecules displayed significantly higher anticancer activity against breast carcinoma MCF-7 and MDA-MB-231 cell lines (GI50 0.018–0.022 µM) as compared to the standard drug doxorubicin (GI50 0.018 µM). Furthermore, most of the synthesized compounds were found to exhibit significant antioxidant activity in DPPH, SOD and FRAP assays as compared to standard ascorbic acid and trolox. Moreover, some of the compounds were found to be potent anti-angiogenic agents with angiogenic score ranging 0.8–1.4 in in-ovo chick allantoic membrane (CAM) assay. The in-silico molecular docking analysis ascertained the mode of action of target compounds via inhibition of heat shock protein90 (Hsp90)