Human Centromere associated protein (CENP-A, B, S, N, E) binding potentials of Nitrile compounds: An in silico study

Abstract

In the present investigation, different nitrile compounds synthesized earlier using one pot synthesis method were studied for Human Centromere Protein (CENP’s) binding potentials in silico so as to treat different types of cancers. An advanced auto dock 4.2 version was used for the study. Among 12 nitrile compounds studied, compound 2 (4-chloro,3cyano cumarin) and compound 11 (2-nitrile chromone) exhibited highest binding affinity to CENP-A,B,S and E proteins while rest of the nitrile compounds under study showed moderate degree of binding to CENP’s. Among 4.0 proteins studied, highest biding affinity of the compound 2 and 11 was recorded with protein A followed by B and E while least binding of the nitrile compounds was found to the protein S. Hence, from the above results viz. binding scores, hydrogen bond, Van der waals interactions of the nitrile compounds with the CENP’s, it can be concluded that the compounds 2 and 11 have the potential to develop as drugs for treating cancers targeting CENP proteins. However, further in vitro and in vivo investigations are required to develop as final drug.