Molecular Docking, In-Silico Screening of Spermacoce Latifolia and Celastrus Paniculatus as Ache and Buche Inhibitors for Neurodegenerative Diseases

Abstract

Objective: To perform in-silico docking studies of AChE and BuChE inhibitors from Spermacoce latifolia and Celastrus paniculatus for neurodegenerative diseases.

Methods: In the present study, molecular docking stimulation were conducted using the AutoDock vina tool to asses the binding interactions of naturally occurring compounds from Spermacoce latifolia and Celastrus paniculatus with acetylcholinesterase and butyrylcholinesterase, enzymes of significant importance within the central nervous system (CNS).

Results: AChE and BuChE inhibitor , AChE and BuChE involved hydrogen bonding, Van der Waals forces and Pi-sigma/Pi-Pi interactions primarily mediated by Fluorophore Thioflavin T.

Conclusion: Molecular Dynamics Stimulations (MDS) supported the stability of these interactions. AChE and BuChE were hydrolytic enzymes that degrade the Acetylcholine (Ach), terminating synaptic transmission. Despite their abundance in the healthy brain they minimally regulate brain ACh levels. In Alzheimer’s, BuChE activity raises while AChE activity remains stable or falls. Both enzymes were potential therapeutic targets to address the cholinergic defect associated with cognitive, functional and behavioral decline. This plant, used medicinally locally is rich in flavonoids including ascorbic acid, epicatechin, apigenin, luteolin, rutin, tangeritin, hesperetin, taxifolin and eriodictyol. Therefore, These results clearly revealed that the bioactive compound Spermacoce latifolia and Celastrus paniculatus have good binding interactions when compared to the standard drugs.