IDENTIFICATION OF QUINOLONE-TRAIZOLE HYBRIDS AS POTENTIAL INHIBITORS USING IN SILICO APPROACH

Abstract

Alzheimer’s disease (AD) is a most common form of dementia and results in memory loss, disorientation, impaired thinking and changes in personality as well as mood. The dementia cases mostly turn into the Alzheimer’s disease (AD). Another disease, the Parkinson’s disease (PD), mainly affects dopaminergic neurons in substantia nigra. A series of previously synthesized quinolone-triazole hybrids were investigated and evaluated for their anti-acetyl cholinesterase and against monoamine oxidase reactive properties through in silico characterization. The ground state electronic properties were determined by electron density of the compounds through DFTs (density functional theory) calculation. The geometries of all compounds were optimized using Becke-3-parameter-Lee-Yang-Parr (B3LYP) method and 6-311g basis set. Docking studies were conducted using the AutoDock and Molecular Operating Environment (MOE) software and the results of the potent derivatives found to be encouraging. The data confirmed that all the compounds have drug-like properties and was further confirmed by ADMET (absorption, distribution, metabolism, excretion and toxicity) properties.

Keywords

• Alzheimer’s disease
• DFT studies
• ADMET