In recent years, the approval of covalent drugs for the treatment of diseases has led to an increase in the research of covalent drugs by medicinal chemists and computational scientists around the world. It is very important to understand and exploit the covalent interactions between drugs and ligands. CD ComputaBio's covalent docking service is at the forefront of this science, providing professional solutions for researchers and pharmaceutical companies.
Introduction to Covalent Docking
The binding mechanism of covalent compounds entails the formation of a chemical bond between their electrophilic warhead group and the protein of interest. Covalent docking focuses on predicting the binding modes of small molecules that form covalent bonds with their protein targets. Unlike non-covalent interactions which are relatively weak and reversible, covalent bonds are strong and permanent. This results in more potent and selective drugs. Covalent Docking delves deep into the complex world of covalent chemistry, providing detailed insights into how these bonds form and how they are optimized for therapeutic benefit.
Figure 1. Covalent Docking for Drug Discovery. (Martin S J, et al., 2020)
List of FDA-Approved Drugs that From Covalent Docking
Table 1. List of FDA-approved drugs that form covalent interactions with targets.[2]
| Drug |
Biological Target |
Therapeutic Domain |
| Vildagliptin/Eugreas |
DPP-IV(Dipeptidyl peptidase 4) |
Anti-diabetic drug |
| Saxagliptin/Onglyza |
DPP-IV(Dipeptidyl peptidase 4) |
Anti-diabetic drug |
| Cephalexin/keflex |
PBP(Penicillin-binding protein) |
Anti-infective |
| Cefuroxime axetil/ceftin |
PBP(Penicillin-binding protein) |
Anti-infective |
| Rasagiline |
Monoamine oxidase B |
Parkinson's disease |
| Selegiline |
Monoamine oxidase B |
Parkinson's disease |
| Prevacid/lansoprazole |
H+/K+ATPase |
Gastro- intestinal |
| Prilosec/omeprazole |
H+/K+ATPase |
Gastro-intestinal |
| Vildagliptin/Eugreas |
DPP-IV |
Anti-diabetic drug |
Our Service
When you choose our covalent docking service, you choose a comprehensive one-stop solution. CD ComputaBio can complete every key step of the covalent docking research process, from the initial target identification stage to the final analysis of the docking results, including but not limited to binding mode analysis and binding free energy analysis.
Covalent Docking Simulation
After preparing the target and ligand required for covalent docking simulation, we perform in-depth covalent docking simulation. Advanced computational models are used to simulate the covalent bond formation process and predict the most likely binding pose and free energy.
Covalent Docking Result Analysis Service
When the covalent docking simulation is completed, we provide a matching result analysis service. Our professional team will use advanced data analysis tools and conduct in-depth analysis of the simulation results, such as binding stability, free energy and other data.
Applications of Covalent Docking
With the growing interest in covalent drug discovery, covalent docking methods can be used to predict the binding mode and affinity of covalent ligands. These methods integrate traditional non-covalent docking and scoring schemes by modeling the interactions occurring at newly formed covalent bonds and reactive sites. It is a powerful tool with a wide range of applications that allows for a deeper understanding and accurate prediction of molecular interactions, which is critical to numerous research and development efforts. This service finds its suitability in the following systems:
- Protein-DNA Docking
- Protein-Protein Docking
- Protein-Peptide Docking
- Antibody-Antigen Docking
Our Features
Unmatched Precision
Our combination of advanced technology and expert analysis ensures that the results we provide are highly accurate.
Customized Solutions
CD ComputaBio provides professional customized molecular docking service, and you can choose according to your needs.
Efficiently
CD ComputaBio will complete your project on time and efficiently. We have professional after-sales service. Provide customers with efficient and feasible solutions.
Get Started Today!
CD ComputaBio provides professional covalent docking services to meet the specific needs of our customers on time and on budget. CD ComputaBio relies on world-class technical expertise, we provide customers with the best quality one-stop docking services, including the development of solutions according to different scientific research needs. For inquiries or to schedule a consultation, please contact us.
References:
- Oyedele A Q K, Ogunlana A T, Boyenle I D, et al. Docking covalent targets for drug discovery: stimulating the computer-aided drug design community of possible pitfalls and erroneous practices. Molecular Diversity, 2023, 27(4): 1879-1903.
- Kumalo H M, Bhakat S, Soliman M E S. Theory and applications of covalent docking in drug discovery: merits and pitfalls. Molecules, 2015, 20(2): 1984-2000.
* For Research Use Only.
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