Molecular Docking Study of Cassia tora, Brassica campestris and Calotropis procera as Acetylcholinesterase Inhibitor.

Abstract

Introduction: Acetylcholinesterase inhibitor is the only standard and FDA approved drug therapy for Alzheimer's disease and its associated disorders. Numerous plants and their phytoconstiuents are being reported to inhibit acetylcholinesterase. To get insight of the intermolecular interactions, the molecular docking studies are performed at active site of acetylcholinesterase enzyme. Aim: In this study, an attempt is made for identification of potential ligands from selected 30 compounds which are reported to be present in Cassia tora, Brassica campestris and Calotropis procera, targeted against acetylcholinesterase using molecular modelling and docking studies. Results: The relative binding affinity of the compounds towards AChE was selected on the basis of docking score, GLIDE score and interaction patterns.Several compounds showed stronghydrogen bonding to several important amino acid residues andtheir hydrophobic interactions could also explain their potency to inhibit acetylcholinesterase. These compoundsbelong to different classes like flavonoids, vitamin, cardenolides and etc. Some of these compounds have been reported for their beneficial effect on dementia related disorders, while remaining are suggested to be potential acetylcholinesterase inhibitors. Conclusion: Hence, this study provides evidencefor consideration of valuable ligand molecule as potential acetylcholinesterase inhibitorandfurther in vitro and in vivo investigations may prove its therapeutic potential

Anticholinesterase constituents from the leaves of <em>Spondias mombin</em> L. (Anacardiaceae)

“… 66 – 68 However, others such as stigmasterol and β stigmasterol were reported in a molecular docking experiment to have weak bonding with AChE proteins when compared with Aricept ® –AChE complex, even though they had comparable Glide score. 69 …”

Optimizing the Amino Acid Sequences of Peptides and Improving Their Specificity of Binding to SH3 Domains of Target Proteins

“…27 So the above results were validated by reproducing conformation of docked peptide in crystal structure of target SH3 domain. As a typical example, peptide No.…”

Entomotoxic Activity of Prasiola crispa (Antarctic Algae) in Nauphoeta cinerea Cockroaches: Identification of Main Steroidal Compounds

“…Therefore, the absence of HPC activity over the insect AChE may be explained by the peculiar modulation that phytosterols exert against this enzyme. For example, while campesterol exhibits good anti-cholinesterase activity, stigmasterol and its correlate β-stigmasterol show to have weak bonding with AChE proteins in molecular docking analysis [27]. Taken together, the insecticide activity of HPC on cockroaches may not rely exclusively on an anti-AChE activity per se, but may be a result of the direct interaction of its chemical compounds at different targets in the insect neurophysiological system.…”