Synthesis, characterization and docking studies of oxazolidine-based ligand and its cadmium complex

POPME contains an oxazolidine moiety which is produced by the reaction of amino alcohols with carbonyl compounds or is accessible by other routes. These ring systems have been exploited successfully in medicinally valuable compounds and also as chiral auxiliaries in the synthesis of a variety of chiral compounds [1]. In this paper, we report the preparation and characterization of a ligand (POPME) and its cadmium complex, [Cd(POPME)Cl2]. The compound was identified by elemental analysis, FT-IR and 1H NMR spectroscopy. In the crystal structure of complex (figure 1), the cadmium atom is octahedraly coordinated by the N2pyNamineNimine-donor POPME and two chloride ions. In the crystal network of complex, there are C–H···O and C–H···Cl hydrogen bonds. In addition to these hydrogen bonds, the crystal packing features π–π stacking interactions between pyridine rings on adjacent ligands. In the structure of complex, POPME acts as tetradentate ligand and forms three five-membered chelate rings. The ligand has one chiral center (C11) and a new one (N3) is formed after coordination. The two chiral centers have the same enantiomeric form, however the crystals contain a racemic mixture of both R, R and S, S isomers. To predict any biological activities of POPME, interactions of this compound with ten macromolecular receptors were studied using Gold docking software [2]. Docking studies revealed that POPME can interact with bio macromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS, Top II and B-DNA) and the best predicted protein target for this is HDAC7 (Figure 2).