Acetylcholinesterase (AChE) is a key enzyme in biological nerve conduction. Between cholinergic synapses this enzyme degrades acetylcholine to terminate the excitatory effect of the neurotransmitter on the postsynaptic membrane, ensuring the proper transmission of nerve signals in the organism. AChE is involved in cell development and maturation, and can promote neuronal development and nerve regeneration. It has been demonstrated that drugs that reversibly inhibit acetylcholinesterase are being explored for the treatment of Alzheimer's disease and myasthenia gravis, among others. CD ComputaBio now offers professional AChE targeting services to meet your research needs.

Our Services

• AChE Inhibitor Design

AChE inhibitors are designed to be reasonable for different diseases, such as Alzheimer's disease or myasthenia gravis. All designed compounds are subject to further optimization calculations.

• Molecular Docking

Molecular docking services are carried out, mainly for predicting binding modes and affinities by studying the interaction of small molecule ligands with receptor biomolecules. Our molecular docking services will include:

• Protein-Small Molecule Docking Approaches

The small molecule is placed at the active site of the target molecule and the receptor is found by continuously optimizing the position of the rotatable bonds within the molecule, the conformation, dihedral angle, and side chain and backbone of the amino acid residues of the receptor. Determine the optimal conformation for the interaction of the small molecule compound with the target macromolecule and predict the binding mode and affinity.

• Protein-Protein Docking Service

Understanding and studying protein-protein docking is an important research component in the life sciences. Drug molecules used to treat diseases often modulate or block protein-protein interactions, and thus protein-protein interaction sites also represent an important class of drug targets.

• Pharmacophore Model Construction

We provide professional pharmacophore modeling services to help you conduct feasibility and constitutive relationship studies of AChE inhibitor targets.

• Biological Data Analysis

CD ComputaBio now offers comprehensive data analysis services to discover new knowledge from all types of biological data. We have created an efficient data analysis pipeline with a combination of mathematics and programming to perform the required analysis for a client's specific technical or biological research problem.

Our Capabilities

CD ComputaBio provides the appropriate computational biology analysis services. Our services will continue to expand to meet the growing needs of the market. CD ComputaBio works closely with clients to build and maintain workflows that help improve scientific reproducibility and scale up complex bioinformatics analysis tasks. the CD ComputaBio team has worked in the field for over a decade and has published his research in top scientific journals.

Our Molecular Simulation Strategies Targeting AChE

• All-atom Molecular Dynamics Simulations

First, a model system is chosen to repair the missing fragments and determine the protonation state. Then, the energy of the system is minimized and equilibrium is reached by solving the Newtonian equations of motion until the properties of the system no longer change with time. After equilibrium, a production run is performed for an appropriate time period to output the trajectory, which is then analyzed to obtain the features of interest.

• Coarse-grained Dynamics Simulations

For complex systems that are difficult to achieve with conventional all-atom simulations, we reduce the degrees of freedom of the simulated system by simplifying the details of the all-atom simulations, i.e., using coarse-grained dynamics simulations for system analysis.

Project Sample

Our computational biology team has extensive experience in the research of ACHE targets. The following is a small snapshot of our research process for reference only. For details, please feel free to consult our professional team.