Quantitative Structure-Activity Relationship (QSAR) Study of Potential Phytochemicals for the Development of Drugs Against Neurological Diseases

Abstract

Neurological diseases have recently evolved into a global concern and are commonly observed in elderly populations. Common examples of these diseases are Alzheimer's disease (AD), Parkinson's disease (PD), Huntington's disease (HD), and amyotrophic lateral sclerosis (ALS). The remarkable application of the computational approach in biological sciences has expedited the drug development process from natural compounds that uncover opportunities to develop new medications. In the computer-aided drug design (CADD) process, the quantitative structure-activity relationship (QSAR) method is crucial in molecule screening and lead optimization. This chapter discusses the potential phytochemicals used to treat these diseases. The process of CADD, along with QSAR methods and the importance of blood-brain barriers (BBB), has been elaborated. The targets of AD and the QSAR analysis of the phytochemicals have been discussed by taking AD as a case study with the challenges of treating these diseases.