In silico Screening of Pyridoxine Carbamates for Anti-Alzheimer's Activities.

Central Nervous System Agents in Medicinal Chemistry
Dnyaneshwar BaswarAwanish Mishra

Abstract

Alzheimer's disease (AD), an irreversible complex neurodegenerative disorder, is the most common type of dementia, with progressive loss of cholinergic neurons. Based on the multi-factorial etiology of Alzheimer's disease, novel ligands strategy appears as an up-coming approach for the development of newer molecules against AD. This study is envisaged to investigate anti-Alzheimer's potential of 10 synthesized compounds. The screening of compounds (1-10) was carried out using in silico techniques. For in silico screening of physicochemical properties of compounds, Molinspiration property engine v.2018.03, Swiss ADME online web-server and pkCSM ADME were used. For pharmacodynamic prediction, PASS software was used, while the toxicity profile of compounds was analyzed through ProTox-II online software. Simultaneously, molecular docking analysis was performed on mouse AChE enzyme (PDB ID:2JGE, obtained from RSCB PDB) using Auto Dock Tools 1.5.6. Based on in silico studies, compound 9 and 10 have been found to have better druglikeness, LD50 value, better anti-Alzheimer's, and nootropic activities. However, these compounds had poor blood-brain barrier (BBB) permeability. Compounds 4 and 9 were predicted with a better docking score f...Continue Reading

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