Polo-like kinases (PLKs) are a class of serine/threonine protein kinases that are ubiquitous in eukaryotic cells. The human PLK family includes five members: PLK1, PLK2, PLK3, PLK4, and PLK5. Polo-like kinase 1 (PLK1) has an important role in the initiation, maintenance, and completion of mitosis. Dysfunction of PLK1 may promote carcinogenesis and drive its progression. PLK1 has been found to be overexpressed in a variety of human cancers and is associated with poor cancer prognosis. Numerous studies have shown that inhibition of PLK1 can lead to cancer cell death by interfering with multiple stages of mitosis. Therefore, PLK1 is expected to be a potential target for liver cancer therapy.
Our Services
- PLK1 Target Analysis
The binding pocket of PLK1 is a broad binding domain that is not easily bound by small molecules stably. Binding site identification and draggability assessment of PLK1 target, including exploration of cryptic/transient binding pockets will be performed on our technology platform.
- Hit Discovery
The innovation is driven by virtual high-throughput screening, indexing more than 7.8 million test compound information to screen the possible chemical space that would be a good fit for the chosen target. Therefore, we can provide the appropriate compound (ligand) molecular match for your PLK1 target.
- Lead Optimization
One of the key steps in drug discovery informatics is lead optimization, where we filter out off-target effects. Pharmacophore mapping can be used for drug design. Structure-based and ligand-based approaches are used in lead optimization process.
- Protein Modelling and Simulation
Our protein modeling service is integrating the bioinformatics literature, tools, and software to predict the 3D structure of proteins. It is validated in conjunction with molecular dynamics.
- Molecular Dynamics
To test and strengthen our hypotheses, we perform simulations and provide you with a comprehensive report on the model of drug action (molecular hits/complex)
Our Capabilities
CD ComputaBio proudly provides in silico drug discovery services or computer-aided drug discovery services to academia and industry worldwide. Our computational drug discovery services and consulting can advance your computational chemistry and drug research and development. We use techniques such as high-throughput screening, molecular modeling, analog design, structural biology, molecular docking, and computational chemistry to identify compounds with the binding affinity and the appropriate target. We have expertise in key therapeutic areas such as cancer, neurodegenerative diseases, infection, and inflammation, to say the least.
Our Docking Strategies for PLK1 Target
Combined with other chemical modeling tools, CD ComputaBio uses docking methods to help researchers view sites and filter drug candidates of PLK1 target, as well as identify other potential targets.
- Docking test with compound library (780,0000 molecules) and PLK1 target
Molecular docking is a valuable tool for evaluating the drug-target interaction of lead compounds in an inexpensive, rapid, and reliable manner. Essentially, the purpose of molecular docking is to predict the ligand-receptor complex structure using computational methods
- Chemo- and Target-centric Approaches to Identify Potential Targets
Filter and validate the potential drug candidate identified through chemo-centric and target-centric approaches, 1by assessing the plausibility of their interaction with PLK1 under study.
- Proteins That Interact with Known Compound May Be Targeted
Discover new potential targets based on predicted interactions with the compounds under study by testing all structures contained in the PDB.
* For Research Use Only.
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