In silico Elucidation of Potent Therapeutic Targets against Alzheimer’s by Targeting CAPNS2

Abstract

Alzheimer’s disease (AD) is considered one of the common types of dementia in which brain cell gradually deteriorate, leading to memory loss. Approximately 50 million people are afflicted by AD. There is no permanent solution for this malady; however, early detections may help slow down the disease prognosis. In the current study, a hybrid approach of molecular docking studies and virtual screening is taken to test compounds from ‘Zinc database library’ that may be effective against AD by targeting CAPNS2. The top-ranked four compounds were reported by molecular docking analysis on the basis of their binding affinity by targeting CAPNS2. Molecular docking analyses revealed that Lys-5, Ala-4, Leu-3, Tyr-56, Ile-48, Ala-52, Gln-55, Cys-56, Ala-152, Ala-54, and Ala-53 are the interacting residues from the selected target protein. In addition, the absorption, distribution, metabolism, excretion, and toxicity (ADMET) analyses were performed to assess the drug-like properties of the selected compounds. After extensive in silico analyses, the present study deduced that the top four scrutinized compounds might be potent against AD by targeting CAPNS2.