In Silico Identification of Novel Inhibitors

Abstract

In silico identification for potential hits has become a popular approach in computer-aided drug discovery. This approach is able to narrow down the search of potential lead compound from a huge number of compound databases to select potential hits by using high-throughput molecular docking; or to elucidate the mechanistic interaction of potential hits which helps in rationalisation or optimisation of bioactivity. In this review, we highlight the application of molecular docking approach in the development of novel inhibitors, using potential antivirals for dengue diseases as examples. Structural and non-structural proteins such as Envelope, Capsid, NS1, NS2B/NS3, NS3 Helicase, NS4 and NS5 that served as potential dengue targets are discussed individually in line with their potential inhibitors discovered via this in silico approach. In addition, future trend and direction of in silico hit identification, rationalisation or optimisation for dengue drug targets are also discussed.