Nura Suleiman Gwaram
Umaru Musa Yar’adua University, Nigeria
Title: Protein-ligand inhibition towards acetylcholinesterase and cyclooxygenase-2 leading to Anti- Alzheimer’s disease
Biography
Biography: Nura Suleiman Gwaram
Abstract
The common feature of Alzheimer’s Disease (AD) is inflammation in the brain which can either be the cause of the disease or an effect of the disease. In this work, molecular docking of some compounds was conducted to study their protein-ligand binding interactions towards acetylcholinesterase and cyclooxygenase-2 inhibition. Understanding of cholinesterase structure and their inhibition is important for effective drug design and treatment of AD. However, Cyclooxygenase-2 (COX-2) inhibitors have been associated with the reduced risk of AD. The molecular docking simulation of the complex involved in protein-ligand interactions formed showed ligands docked well in the active-site gorge, with the monohydroxyphenyl and dihydroxyphenyl moieties interacting with residues in the PAS and ABP, respectively. A careful observation of the interactions at the PAS showed the presence of a hydrogen bond between the 2-hydroxyl groups. In silico molecular modelling revealed that the compounds may position themselves in the enzyme’s active-site gorge interacting with residues in the peripheral anionic subsite (PAS) and acyl binding pocket (ABP).