Alpha-synuclein Targeting Services
Alpha-synuclein is a presynaptic neuronal protein widely expressed in the brain that regulates synaptic vesicle trafficking and subsequent neurotransmitter release. It is abundant in the brain and less abundant in the heart, muscle and other tissues. In the brain, α-synuclein is mainly present at the axon terminals of presynaptic neurons. Among these terminals, α-synuclein interacts with phospholipids and proteins. Alpha-synuclein is genetically and neuropathologically implicated in Parkinson's disease (PD), Alzheimer's disease (AD). Alpha-synuclein may contribute to disease pathogenesis in several ways, but its abnormal soluble oligomeric conformation (called fibrils) is generally thought to mediate disruption of cellular homeostasis and toxic substances in neuronal death, including synaptophysin. touch function. In addition, secreted α-synuclein may have deleterious effects on neighboring cells, including the seeding of aggregates, which may lead to disease transmission.
Our Services
- Target Analysis
Comprehensive target analysis enables our experts to employ optimal hit discovery strategies and ultimately design better selective compounds.
- Binding site identification and draggability assessment of novel biological targets.
- Protein sequence analysis, multiple sequence alignment and selectivity analysis.
- Analysis of available structural data and visualization of protein structures shared with medicinal chemists enables them to design improved compounds.
- AI-based Molecular Design
Small molecules can be designed based on protein targets, reference molecules, or even protein sequences. We will create a generative model of a molecule by placing atoms in 3D space. These are more realistic and can yield better predictions than alternative methods based on molecular maps. Our model will guarantee that the generated molecules can be synthesized in advance.
- AI-based Drug Screening
Molecules are screened by various methods, such as AI-based docking, free energy, ADMET prediction, etc. Molecules in patents will also be filtered.
- AI-based docking
- binding free energy prediction
- ADMET prediction
- Patented filter
- Physical Properties Prediction
With our technology, many properties of molecule (molecular energy, toxicity, activity) can be predicted.
- Quantum mechanical properties prediction
- geometry with minimal energy
- Corresponding harmonic frequency
- Dipole moment
- Polarizability
- Total energy
- Enthalpy
- Atomization free energy
- Physical chemical properties prediction
- water soluble
- Hydration Free Energy
- membrane permeability
- Biophysical properties prediction
- Physiological
- Barrier permeability
- Toxicity
Our Capabilities
Computational drug discovery services or CADD services cover all stages of preclinical drug discovery, leveraging a wide range of technologies such as target identification services, HIT discovery services, lead optimization services, drug repurposing services, and more. We use techniques such as high-throughput screening, molecular modeling, analog design, structural biology, molecular docking and computational chemistry to determine the binding affinity and appropriate targeting of compounds. We have expertise in the field of neurodegenerative disease treatment, to say the least.
Our Strategies for Active Site Prediction
- It is important to know the binding or active site when conducting studies of interactions between proteins and ligands or with biological entities. CD ComputaBio’s active site prediction service takes experimental data into account and then uses a combination of algorithms to accurately predict sites.
- Our target identification and active site prediction service uses data mining or server prediction of the cavity points in proteins. This prediction further helps molecular docking services.
* For Research Use Only.
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