It is also to be noted that the pharmacokinetic and pharmacodynamic investigation of CID 11562217 indicated better results than the other lead compounds explored in our study (Fig. 2). The two dimensional structure of crizotinib was compared with CID 11562217 to get the structural attributes and the result is demonstrated in Fig. 3. It demonstrates that CID11562217 is a nitrile enhanced crizotinib. It is worth stressing that nitrile compounds with cyanide functional group could possess potential anti-tumor effects (US Patent 20060128724). The literature evidence also highlights that our lead molecule has kinase inhibiting effects. Further, the cyano-containing analogues were able to produce DNA–DNA cross-linking. The reduced DNA cross-linking was paralleled by a similar reduction in cytotoxicity indicating a relationship between cross-linking and anti-tumor effect (Jesson et al. 1987). Therefore, further validation of CID 11562217 compound was done with the help of molecular dynamics simulation study.
Fig. 2 Osiris property explorer showing drug-likeliness properties of CID11562217
Fig. 3 Structure comparison between (a) crizotinib and (b) CID11562217