Characterization of green synthesis, in silico docking and biological activity studies of N, N′-BIS (3-aminopropyl) piperazine derivatives

Abstract

Novel bioactive piperazine derivatives are synthesised and charecterised by IR, NMR, UV, and elemental analysis techniques. The biological activity of the synthesised materials is investigated by using In vitro and docking experiments. The novel imines were prepared in quantitative yield using the microwave technique. The compound 2a and 3a are charecterised IR, NMR, UV, and elemental analysis techniques and confirm the formation of the desired product. The antimicrobial activity of the synthesised compounds showed excellent activity with compound 2a and 3a having the highest activity of about 6 µg/ml against Enterococcus Faecalis and Pseudomonas aeruginosa, respectively. The antioxidant properties of the synthesised compounds were investigated and the compound 2a has the smallest LC50 value (9 µg/ml). In silico docking of the BRCA1 protein in breast cancer cells confirmed an excellent binding affinity value of −7.10 kcal/mol. Similarly, invitro anticancer analysis on the MDA MB-231 breast cancer cell line indicate that the drug-treated cells have a uniform structure with few abnormalities.