Molecular docking: Finding potential antiviral against emerging diseases

Newly emerging viral diseases in the population challenge us with the important task of finding effective control and treatment. Antivirals can not only help us to control disease effects but also in the prevention of spread in the population. The development of antivirals can be accelerated by in silico approaches such as molecular docking. This review gives a brief introduction of molecular docking and its applications in the development of antivirals against emerging viral diseases. We summarized the method of drug ligand and antiviral target retrieval and the use of software to study the biomolecular interactions. The verification of these interactions by different scoring methods is important to increase the chance of acceptance of antiviral drugs and already approved antivirals are now being repurposed against new viral diseases using docking methods. However, challenges such as limited protein data and difficulties arising when studying multiple target interactions still need to be resolved to increase the applicability of this approach.