Geometrical aspects in coordination of a N4-donor macrocyclic ligand toward Cu2+ ion along with docking studies

Macrocycles are Large loop molecules that contain 12 or more atoms. From the point of view of drug chemistry, macrocycles are commonly known as a therapeutic agent. With regard to medicinal applications, they are used in the modelling of metallobiosites and metalloenzyme active sites [1] and also have also shown anti-fertility, anti-bacterial and anti-fungal [2]. A new macrocyclic compound of copper containing 1,3,6,10,12,15-hexaazatricyclo[13.3.1.16,10]eicosane ligand (L), [Cu(L)NCS]NCS, was prepared by template synthesis and ion exchange reaction. Then characterized by CHN analysis, FT-IR spectroscopy single crystal X-ray diffraction. In the coordinated macrocycle (figure 1), the copper center bonds to two secondary and two tertiary amines on the macrocycle and one nitrogen atom on the thiocyanato ligand, with a coordination number of five and square pyramidal geometry (τ = 0.46).The ability of complex to interact with ten selected biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS, Top II, B-DNA) was investigated by docking calculations. Based on this study, this complex can be considered as biologically active compound.m.p. 148 °C, decomposed. Anal. Calcd for C64H118Cu4N32O3S8 (%): C, 50.23; H, 7.77; N, 5.49. Found: C, 50.38; H, 7.79; N, 5.63. IR (KBr, cm−1): 3439 m (ν O−H), 3130 m (ν N−H), 2951 m (νas CH2), 2855 m (νs CH2), 2061 s (ν CNNCS), 1647 w (δ H2O), 1455 m (δas CH2), 1379 m (δs CH2), 1064 m (ν C−N), 818 m (ν C–S), 624 w (ρr H2O), 537 (ρw H2O).