In normal cells, TGF-β acts through its signaling pathway to arrest the cell cycle at G1 phase, thereby stopping proliferation, inducing differentiation, or promoting apoptosis. In many cancer cells, parts of the TGF-beta signaling pathway are mutated, and TGF-beta no longer controls the cell. These cancer cells proliferate. The surrounding stromal cells (fibroblasts) also proliferate. Both cells increased TGF-beta production. This TGF-β acts on surrounding stromal cells, immune cells, endothelial cells, and smooth muscle cells. It causes immunosuppression and angiogenesis, which makes cancer more aggressive. TGF-β1 is involved in the process of activating hepatic stellate cells (HSCs), and the degree of liver fibrosis is proportional to the increase in TGF-β levels. CD ComputaBio now offers professional TGFβ targeting services to meet your research needs.

Figure 1. Pleiotropic effects of TGF-β. (Prud'Homme G J. 2007)

Our Services

• Virtual Screening Service

Virtual screening refers to a method of selecting some promising compounds from a large number of compounds based on the theory of drug design, with the help of computer technology and professional application software, and evaluating the experimental activity. Molecular screening of new lead compounds. There are two ways to screen molecular results, you can choose according to your research needs:

• Method 2 sets a similarity threshold, and selects database molecules whose similarity is greater than the threshold as the screening result.
• Method 2 selects the top N database molecules sorted from high to low as the screening result.
• Umbrella Sampling Simulation Service

CD ComputaBio can provide you with umbrella sampling simulation technology. Umbrella potentials involve only a few (usually one to three) degrees of freedom, often referred to as collective variables or reaction coordinates. A system sample is considered complete when the system "visits" all the values of the set variable multiple times (that is, the number of times required to make an accurate and unbiased calculation of the state probability). Umbrella sampling is a very popular technique for calculating mean force (PMF) to study protein binding-unbinding processes. Later, the binding free energy can also be extracted from the obtained PMF.

• Ligand Binding Site Prediction

We can predict the ligand-binding site from the structure of TGF-β. There are many applications in elucidating the function of the target and in drug design, including:

• Prediction of drug side effects
• Fragment-Based Drug Discovery
• Docking Prioritization
• Structure-Based Virtual Screening
• Structure-Based Target Prediction

Identifying ligands or small molecules that can bind to targets is also an important clue for predicting protein function. Ligands and other small molecules can be determined directly within the protein's 3D structure, or the ligand binding site can be predicted using the protein's 3D structure, helping to annotate the protein.

Our Capabilities

CD ComputaBio has extensive expertise and extensive experience in research on target computing. We have built a comprehensive and complex computational biology platform. Our mission is to provide reliable and high-quality services, providing strong support to our clients in target calculation and evaluation.

Our Quantum Chemistry Service Targeting TGFβ

The basis of quantum chemical calculation is to solve the Schridinger equation of electron motion. By understanding the electron motion outside the nucleus of atoms and molecules, we can further understand the structure of molecules, charge distribution, binding energy between atoms, and the relationship between structure and properties. The study of pathways (laws of nuclear motion). The quantum chemical calculation methods we provide include:

• Ab initio calculation (ab intio method)
• semi-empirical approximation
• Multiple Scattering Xa Method
• Density Functional Theory (DFT)

Reference

1. Prud'Homme G J. Pathobiology of transforming growth factor β in cancer, fibrosis and immunologic disease, and therapeutic considerations. Laboratory investigation, 2007.