Crystal structure, anti-cervical cancer activity and docking studies of a new heterocycles compound

Article type: Research Article

Authors: Li, Peng^a | Ge, Xin^b | Wu, Hong-Li^{a; *}

Affiliations: [a] Department of Laboratory, Maternity and Child Care Center of Qinhuangdao, Qinhuangdao, Hebei, China | [b] Department of Genetic Prebiotics, Maternity and Child Care Center of Qinhuangdao, Qinhuangdao, Hebei, China

Correspondence: [*] Corresponding author: Hong-Li Wu, Department of Laboratory, Maternity and Child Care Center of Qinhuangdao, Qinhuangdao, Hebei, China. E-mail: [email protected].

Abstract:  A new heterocycles compound N-((3R,4R)-1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7-tosyl-7H-pyrrolo [2,3-d]pyrimidin-4-amine (1), designed using 4-chloro-7H-pyrrolo[2,3-d]pyrimidine (2) as start material, was successfully obtained via multiple synthesis route and finally characterized by IR, 1H NMR, and single crystal X-ray crystallography. In addition, in vitro anticancer activity of compound 1 on three human cervical cancer cells (HeLa, SiHa and C4-1) was further determined. Furthermore, molecular docking studies supported the biological assay data and suggested that compound 1 may be potential anticancer agent.

Keywords: Heterocycles, X-ray, anti-lung cancer, molecular docking study

DOI: 10.3233/MGC-180680

Journal: Main Group Chemistry, vol. 18, no. 2, pp. 63-70, 2019