Molecular Docking for the Antiviral Drug Discovery of Coronavirus

Obtaining the structural information of the complex of an individual protein with other molecules (such as proteins, nucleic acids, and small molecules) can help understand the mechanism underlying such interaction, which is significant for drug discovery and development. However, it is relatively difficult and costly to obtain three-dimensional (3D) complex structures through experimental methods such as X-ray crystallography  or NMR spectroscopy . Nowadays, Creative Biostructure  not only provides experimental techniques for structure determination , but also exploit computational docking methods to predict the 3D structures of these interacting partners to support the development of antiviral drugs against coronavirus infection.

Brief Introduction to Molecular Docking

Molecular docking is a structure-based drug design method, which can predict the binding pattern and affinity of ligands and receptors by studying the interaction between the two molecules. Molecular docking has been widely used in enzyme research and drug design. Various theoretical models and docking algorithms have been developed, including but not limited to lock-and-key, induced fit, and conformation ensemble. The essence of molecular docking is the recognition process between two or more molecules, involving spatial matching and energy matching between molecules. The small molecules are placed at the active site of the target molecule using docking software, and then the position and conformation of the receptor and ligand are continuously optimized, looking for the optimal conformation of the interaction between the small molecule and the target macromolecule, and predicting its binding pattern and affinity.

Molecular Docking Services for the Antiviral Drug Discovery of Coronavirus

Creative Biostructure  offers computational docking techniques for various research purposes, including but not limited to protein-protein docking, protein-nucleic acid docking, protein-ligand docking, and antigen-antibody docking. Single docking experiments can be used to explore target functions and to study/predict the interaction and binding pattern between active small molecules and biomacromolecules, thus helping us understand the mechanism of action. And the high-throughput virtual screening of large databases of chemicals can be used for the discovery of lead compounds.

As the world works together to combat coronavirus infection, we emphasize our capacity for protein-ligand computational docking. Combining with the large libraries of antiviral compounds available, we can perform high-throughput virtual screening  based on molecular docking for ligand libraries of thousands of compounds in a short time. The process usually begins with a drug target of known structure, and then docking studies are carried out to predict the binding conformation and binding free energy of the small molecule to the target. The structure of the drug target can be determined either by means of our experimental structure determination methods  or by homology modeling  (under the premise of having an experimental homologous structure).

Nowadays, we hope to use our expertise and experience in structure-based drug design to develop drugs and vaccines against coronavirus infections. We conduct rigorous and scientific procedures to ensure that the docking studies get accurate calculation results. This process saves experimental costs and improves the hit rate. If you are interested in our molecular docking service for coronavirus research, please feel free to contact us for more detailed information. Our customer service representative is available 24 hours a day from Monday to Sunday.

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