| The importance of aldehyde oxidase (AOX) in drug metabolism necessitates the development and
application of the in silico rational drug design methods as an integral part of drug discovery projects for
the early prediction and modulation of AOX-mediated metabolism. The current study represents an upto-date and thorough review of in silico studies of AOX-mediated metabolism and modulation methods.
In addition, the challenges and the knowledge gap that should be covered have been discussed. The
importance of aldehyde oxidase (AOX) in drug metabolism is a hot topic in drug discovery. Different
strategies are available for the modulation of the AOX-mediated metabolism of drugs. Application of the
rational drug design methods as an integral part of drug discovery projects is necessary for the early
prediction of AOX-mediated metabolism. The current study represents a comprehensive review of AOX
molecular structure, AOX-mediated reactions, AOX substrates, AOX inhibition, approaches to modify
AOX-mediated metabolism, prediction of AOX metabolism/substrates/inhibitors, and the AOX related
structure-activity relationship (SAR) studies. Furthermore, an up-to-date and thorough review of in silico
studies of AOX metabolism has been carried out. In addition, the challenges and the knowledge gap that
should be covered in the scientific literature have been discussed in the current review |