CD227, also known as mucin 1(MUC1), is a high molecular weight (>400 kDa) type I membrane-bound glycoprotein expressed on epithelial cells and extending beyond the glycocalyx. CD227 is a large cell surface glycoprotein rich in O-linked glycosylation sites in its extracellular domain. The molecular weight of MUC1 is 120–225 kDa, which is increased to 250–500 kDa by glycosylation. MUC1 is a type I transmembrane heterodimer composed of 2 subunits. The alpha (larger) subunit is located extracellularly and consists of the N-terminus (104 amino acids), a 20-amino acid VNTR fragment (repeated 25-125 times depending on individual polymorphism), and a 170-amino acid C-terminus. Because each The VNTR fragment contains 5 prolines and 5 potential O-linked glycans (via serine and threonine residues), and MUC1 is predicted to exist as a rod-like structure at 200-500 nm above the plasma membrane, well above all other membrane-associated proteins within the glycocalyx.

Figure 1. Schematic representation of MUC1. (Apostolopoulos, et al.; 2015)

Studies have found that CD227 is mainly expressed in the proximal duct or glandular surface of epithelial tissues such as the respiratory tract, breast, and gastrointestinal tract. In addition, CD227 is overexpressed and abnormally glycosylated in adenocarcinoma and hematological malignancies. Therefore, CD227 has become a target in mouse and human tumor immunotherapy studies. CD227 has been shown to have antiadhesive and immunosuppressive properties, protect against infection, and be involved in oncogenic processes as well as in cell signaling. Therefore, tumor therapy by targeting CD227 is a better drug development direction. CD ComputaBio provides CD227 targeting services to customers to accelerate their research progress. 

Our Services

We provide professional services in computer-aided drug design.

In the early stages of drug development, guesswork in drug discovery can be expensive and time-consuming. Our team is here to jump it for you. With our services, your team will get:

• Significantly enhanced visualization of new binding sites for proteins developed for new drug development.
• Use professional computational physics-based algorithms to map proteins at an unprecedented level of detail.
• Well-designed small molecules optimized for affinity, specificity, and drug-like properties.
• Maximize atomic interactions between ligands and targets, using our specialized drug design platform to reveal where changes can be made to enhance drug-like properties without sacrificing affinity or specificity.
• Facilitate formulation of biologics through comprehensive excipient and protein-protein interaction profiling.

Our Advantage

• Our experts can quickly and accurately find atoms or groups that interact well with the active site of biological macromolecules through active site analysis software such as DRID, GREEN, HSITE, combined with Monte Carlo and simulated annealing techniques;
• We will flexibly select ligand-based (commonly used software such as Catalyst, Unity, etc.) or receptor-based (commonly used software such as DOCK, F1exX, GOLD, etc.) to search the database according to the characteristics of the target molecule;
• For cases where suitable lead compounds cannot be found in the compound database, we can design new compounds through software such as LUDI, Leapfrog, GROW, SPROU and LigBuilder.

Our Capabilities

CD ComputaBio has been working to combine computing power with the fields of chemistry and biology to simplify drug discovery, design, development and optimization.

Computer-aided or computer-simulated drug design can help accelerate and enable hit identification, hit rates, optimize ADME and toxicology profiles, and predict any safety issues. CD ComputaBio has accumulated deep expertise in discovery informatics, computational chemistry/molecular modeling, medicinal chemistry, structural biology, in vivo and in vitro pharmacology, and translational science. During the drug discovery process, our team focuses on early lead compounds in different target classes and uses a wide range of techniques, including molecular screening, molecular modeling, medicinal chemistry, structural biology, bioinformatics and computational chemistry, to identify new target drug development direction, and then select suitable drug candidates through low-cost, high-efficiency computer simulations to ensure high efficiency and low risk in the late-stage drug development process. Our computational biology team has extensive experience in CD227 target research. Please consult our professional team for details.

References

1. Apostolopoulos, et al.; MUC1 (CD227): a multi-tasked molecule. Cellular and Molecular Life Sciences. 2015, 72(23), 4475–4500.
2. Apostolopoulos V, et al.; Cellular mucins: targets for immunotherapy. Crit Rev Immunol. 1994,14:293–309
3. Arklie J, et al.; Differentiation antigens expressed by epithelial cells in the lactating breast are also detectable in breast cancers. Int J Cancer.1981, 28:23–29