Glycan Structure-based Drug Design Service
Your Premier Partner in Glycan Structure Based Drug Design (GSBDD)
Computer-assisted drug design (CADD) is becoming increasingly popular as artificial intelligence (AI) continues to advance. Combining computational chemistry, computational biology, molecular graphics, mathematical statistics, and databases, CD BioGlyco provides professional AI-assisted Glycan Drug Discovery services to our clients. Our lab provides one-stop GSBDD design services for target selection, evaluation of target structure, to identification and optimization of drug precursors.
Target combination analysis
Our researchers obtain three-dimensional (3D) structural data of biological targets by X-ray crystallography, nuclear magnetic resonance, or homology modeling. When the target 3D space cannot be determined, our researchers provide target homology modeling service by the structural database of related proteins.
Structure-based virtual screening
Our lab uses high-efficiency interaction modeling to predict and design target-binding candidates. Based on the spatial distance between the candidate compound and the target, interactions are scored and ranked to obtain the best active compound.
Relying on virtual screening and molecular docking services, we provide comprehensive prediction and analysis of potential active sites, ligand interactions, etc. of compounds.
Pharmacophore modeling and optimization
Based on the fragmentation information and interactions characteristic of molecular structures, we rely on pharmacophore modeling to generate new glycan-structured drug molecules. Starting with an initial candidate compound, functional groups, and bonds are progressively added to the candidate compound to obtain high-affinity and high-specificity glycan-related drug molecules.
Publication
Technology: Molecular docking, Virtual screening, Antiviral assay, Fusion inhibition assay
Journal: Viruses
Published: 2020
IF: 5.818
Results: In this work, researchers revealed the effectiveness of dengue virus (DENV) envelope (E) glycoprotein as a drug discovery target and explored structure-based drug discovery of antiviral compounds and peptides against DENV infection. Screening of DENV antiviral drug pockets was driven by crystal structure and functional information based on the ligand-binding pocket of the E protein occupied by N-octyl-β-D-glucoside (β-OG). The researchers used advanced modeling to construct a new compound library for screening compounds that bind to a hydrophobic pocket similar to the β-OG molecule. Further optimization by molecular dynamics methods resulted in two successful compounds.
Fig.1 The superimposition of the structures of DENV2 E protein. (Anasir, et al., 2020)
Applications of Glycan Structure-Based Drug Design
- GSBDD can be used to design and discover new active compounds.
- GSBDD provides new starting and entry points for original drug discovery.
- GSBDD plays an important role in the treatment of diseases with well-defined targets.
Advantages of Us
- Our staff has extensive industry experience in glycoinformatics, molecular modeling, and glycan drug discovery.
- We offer individual solutions based on client-specific needs and sample characteristics.
- All design models, screening and interfacing data, and optimization parameter information are delivered to the client.
Frequently Asked Questions
- What is GSBDD?
- In a broad sense, GSBDD is a collective term for drug design based on the structure of ligand and receptor proteins. In a narrow sense, GSBDD is the design of lead compounds based on the 3D structure of the target (e.g., enzymes, receptors, antigens, nucleic acids, polysaccharides, etc.) with which the drug acts through molecular interactions.
- What are the methods for protein 3D structure prediction?
- Methods for protein structure prediction fall into three main categories:
- Theory-based prediction methods
- Knowledge-based prediction methods
- AI-based prediction methods
CD BioGlyco is committed to advancing the glycan drug discovery programs of our clients. Our specialized computer team is committed to meeting every client requirement. Don't hesitate to contact us whenever you need assistance.
Reference
- Anasir, M.I.; et al. Structure-based design of antivirals against envelope glycoprotein of dengue virus. Viruses. 2020, 12(4): 367.
For research use only. Not intended for any diagnostic use.
Related Services
