Protein conformational diseases are abnormal diseases caused by changes in the spatial conformation of proteins. It is a chronic, fatal and degenerative disease. Common protein conformation diseases include type Ⅱ diabetes, Alzheimer's disease, Huntington's disease, Creutzfeldt-Jakob syndrome, etc., which are mainly caused by misfolding of proteins. Misfolded proteins tend to aggregate into oligomers and amyloid fibrils, leading to cellular damage and biological dysfunction. Currently, there is no effective treatment for this disease. For the pathogenesis of protein conformation diseases, the main strategy to inhibit protein misfolding and aggregation is to stabilize the native conformation or depolymerize mature fibers. Human islet amyloid polypeptide (HIAPP) is a 37-residue peptide secreted by pancreatic beta cells. We can target HIAPP to stabilize it into a-helix structures or disrupt mature fibril structures.
Our Services
- TargetAnalysis
Our team can help you gain insight into HIAPP targets using a variety of computational techniques and provide target structural analysis, binding site identification, allosteric site analysis, protein multiple sequence alignment, and selectivity analysis. In addition, each HIAPP protein will be performed energy optimization, hydrogen ion addition, and charge addition.
- Virtual Screening
- Molecular docking-based virtual screening
Molecular docking is a drug screening method based on the three-dimensional structure of the target protein. Through the molecular docking between small molecule compounds and the target, we provide services such as electrostatic interaction, hydrogen bond interaction, hydrophobic interaction, van der Waals interaction analysis, etc., to explore the specific interaction mode between ligand small molecules and receptor biomacromolecules and binding configuration
- Pharmacophore-based virtual screening
Pharmacophore is an efficient drug screening method based on small-molecule compounds. At CD ComputaBio, customers only need to provide one or more active molecules, and our team can construct a public pharmacophore for screening, looking for small molecules with the same characteristics to guide the synthesis of new active molecules.
- Quantum Chemistry
Quantum Chemistry calculation, using the laws and methods of quantum mechanics to study chemical problems. Our team can use electronic structure models to study a series of chemical phenomena and explore the chemical nature of small compounds, such as chemical property prediction, chemical reaction mechanism research, molecular orbital, spectral prediction (IR, UV-Vis, NMR, fluorescence spectroscopy, ECD), VCD, ROA, ORD, EPR/ESR), etc.
Our Capabilities
We understand that most researchers criticize virtual screening for its low accuracy and high false-positive rate. These problems usually come from foolish operations and a lack of a full understanding of the research system. We typically employ multi-model approaches with parallel and/or serial screening strategies to improve our confidence in the success of screening strategies. We have three major advantages in virtual screening:
- Have a database of massive compounds, and instantly generate a centralized library based on a certain skeleton;
- Carry out strict screening ability test, with stable and reliable prediction ability;
- Cross-validation based on molecular docking, pharmacophore, 2D similarity, 3D similarity and kinetics.
Project Sample
Our computational biology team has extensive experience in the research of HIAPP targets. The following is a small snapshot of our research process for reference only. For details, please feel free to consult our professional team.
* For Research Use Only.
