Centrosomes are the key regulating element of cell cycle progression. Aberrations in their functional mechanism leads to several cancer related disorders. Although genomic studies in the field of centrosome have been extensively carried out, with the lack of structural conformation, the proteomic analysis of pathological genetic mutation is still a challenging task. Several computational algorithms and high range force fields are used to design the 3D structure conformation of proteins, which has now become the leading platform for in-silico drug discovery approaches. Application of these highly efficient platforms in centrosomics studies will be a novel approach to develop an efficient drug therapy for the treatment of their dysfunction disorders.