Synthesis, Estimation, Molecular docking and biological evaluation of methyl piperazine and nitro Mannich bases derivatives

Abstract

Today Alzheimer disease has spread its roots in every corner of the world. The noble causes of the disease include many components i.e. acetylcholinesterase, MAO enzyme, and amyloid proteins and several metals. Dual inhibitors like Donepezil-Flavonoid hybrids have also been reported against cholinesterase and many others had been reported against variegated enzymes responsible for Alzheimer.In this work we describe Microwave assisted synthesis, global reactivity parameter estimation, Molecular docking, Biological evaluation of hybrids of methyl piperazine and nitro Mannich bases. We synthesized our compound using Microwave reactor and bolstered, Docking, global reactivity parameter estimation and in vitro evaluation of compounds against Acetylcholinesterase and metal like Cu, Fe, Zn, Al. Compound SB2 3-(4-methylpiperazin-1-yl)-N-(3-nitro-5-(piperidin-1-yl)phenyl)benzamide delineated potent activity against Acetylcholinesterase enzyme and also endowed to have potential to chelate various metals. Docking study of compound SB2 rendered potent hydrogen bond and hydrophobic interaction with the strenuous site of protein and which could be further exploited in generation of new molecules. The estimation of global reactivity parameters accentuated SB2 as a potent compound with maximum stability and low electrophilicity and low reactivity as compared to other compounds.