Molecular Modeling Studies of Piperidine Derivatives as New Acetylcholinesterase Inhibitors against Neurodegenerative Diseases

Abstract

Neurodegenerative disorders are related to the progressive loss of structure or function and, eventually, death of neurons. These processes are responsible for diseases like Parkinson's, Alzheimer's, and Huntington's, and the main molecular target for the drug design against these illnesses today is the enzyme acetylcholinesterase (AChE). Following this line, in the present work, we applied docking techniques to study some piperidine derivative inhibitors of AChE and further propose structures of six new AChE inhibitors as potential new drugs against neurodegenerative disorders. The best inhibitor proposed was submitted to additional molecular dynamics simulations steps.

QSAR analysis of nicotinamidic compounds and design of potential Bruton’s tyrosine kinase (Btk) inhibitors

“…During the search process, fast and accurate identification of the potential binding modes is achieved using predicted cavities. The interaction modes of each ligand with the Btk active site were determined as the highest energy scored protein-ligand complex used during docking, and the conformers of each compound were mostly associated with CGI1746 bioactive conformations (da Cunha et al, 2013).…”

In Silico Studies in Drug Research Against Neurodegenerative Diseases

“…Da Cunha et al [193] applied docking technique to study some piperidine derivative inhibitors of AChE and further proposed structures of six new AChEIs as potential new drugs against neurodegenerative disorders. Initially, the 3D structure of each piperidine derivatives was geometry-optimized with no restriction in vacuum, and subsequently using the AM1 semiempirical method, in order to assign the partial atomic charges.…”

Computer aided drug design using virtual screening and molecular energy calculation of a specific neurodegenerative diseases

“…Jhansi Rani Vangavaragu [7] was proposed the application of computer-based drug design is presented, collective with investigational actions, to discover the ability of various combinations to improve the hPreP proteolysis of this disesese. Cunha [8] was suggested Protein Aggregation in Neurodegenerative Diseases: Insights from Designs Using Computational Algorithms, Method, and Records Dedicated to Protein Aggregation and Amyloidosis. Richard.l.…”