Revealing the molecular interplay of curcumin as Culex pipiens Acetylcholine esterase 1 (AChE1) inhibitor

Abstract

Emergence of vector borne diseases has continued to take toll on millions of lives since its inception. The use of insecticides began as vector control strategy in the early 1900’s but the menace of insects is still prevalent. Additionally, the inadequate use of organophosphates and carbamates which target acetylcholine esterase (AChE), are known to develop resistance amongst vectors of transmission and are toxic to humans. In this study, extensive computational screening was performed using homology modelling, molecular docking, molecular dynamics (MD) simulation and free energy change calculation, which highlighted curcumin as a lead molecule out of ~ 1700 phytochemicals against Culex pipiens AChE. In vivo larvicidal activity was carried out along with in vivo and in vitro AChE inhibition assay to determine the biochemical efficacy of curcumin. Our study reveals that curcumin induces mortality in Cx. pipiens at an early stage of its life cycle by AChE inhibition. This also underlines the use of curcumin as a coming-age natural product insecticide.

Perceiving SARS-CoV-2 Mpro and PLpro dual inhibitors from pool of recognized antiviral compounds of endophytic microbes: an in silico simulation study

“…For example, pyranonigrin A, flaviolin and sterenin M are some secondary metabolites screened from moulds which by molecular docking and MD recreation studies with Mpro are recommended that they can restrain the viral replication by means of associating with this protein [ 44 – 46 ]. Besides, there are plethora of examinations successfully completed and published with in silico workflow utilizing sub-atomic powerful MD reenactment and docking assays that are very helpful in various different everyday issues of biological sciences [ 47 – 51 ]. Furthermore, these in silico methodologies have additionally been used for strength appraisal of hydroxychloroquine against different expected target proteins of SARS-CoV-2 [ 52 ].…”

A Comprehensive in vitro and in silico Assessment on Inhibition of CYP51B and Ergosterol Biosynthesis by Eugenol in Rhizopus oryzae

“…MD simulations aid in overcoming this limitation of molecular docking. MD simulations are performed to determine if the assurance provided by the docking assessment for a ligand–protein interaction will really translate into practical terms [ 41 , 42 ]. Such MD simulation study can well establish the interaction of ligands with protein receptors with great degree of fidelity and scientific fraternity with increasing computational power make use of it to validate the hypothesis [ 43 – 45 ].…”

Combined Effects of Cadmium- and Cyanide-Contaminated Diet on Oxidative Stress Biomarkers in Different Tissues of Rats

“…AChE is a significant enzyme in the brain which spots the neurotoxic effect of some xenobiotic substance. The neurotransmitter acetylcholine, which plays a significant role in the nervous system function, is hydrolyzed by AChE in the synaptic cleft of the cholinergic synapses and the neuromuscular junctions [52]. AChE may probably be a target for toxins, which leads to the inhibition of its activity, failure of synaptic transmission, and muscle overstimulation.…”