Discovery of Inhibitors Targeting p38γ and PLK1 Using Combined Virtual Screening, Molecular Dynamics Simulations and Biological Evaluation

This thesis described the discovering processes of potential inhibitors targeting p38γ or/and PLK1 by in silico discoveries and in vitro evaluations. This study was the first large scale in silico screening for p38γ inhibitors and the first attempt for computing discovery of specific PLK1 inhibitors. The study also first proposed the idea of dual PLK1 and p38γ inhibitors and highlighted its possibility of synergistic anticancer effects. The study addresses an unmet clinical need on the discovery of novel inhibitors for aggressive cancers and provides an innovative in silico pipeline for dual inhibitor discovery.