Ace Infectious provides hit discovery services for H. pylori drug development. We perform hit discovery for H. pylori treatment targets through multiple methods to obtain the maximum number of initial hits and hit series. Below are some of the screening methods that we use to discover H. pylori hits and hit series and our advantages in hit discovery during H. pylori drug development.
H. pylori hit discovery methods
Virtual screening with in silico methods
Virtual screening is widely used in drug development to rapidly exclude molecules without interaction sites, which reduces experimental screening of non-target molecules and saves screening time and cost significantly. Our specialized computer staff, using crystallographic data or homology models, dock molecules from screening libraries to therapeutic targets and perform affinity evaluation. This method is called structure-based virtual screening (SBVS). In addition, our computer staff also performs ligand-based virtual screening (LBVS) on small molecules in the screening libraries, such as quantitative structure-activity relationship analysis, pharmacophore model studies, and ultrafast shape recognition analysis.
Fragment-based drug discovery (FBDD) has become an important method for drug development, and we use this method to develop H. pylori chemical drugs. We have built a small molecule fragment library that covers a wide range of molecular shapes and pharmacophore functions. Using biophysical and biochemical screening methods, we can rapidly discover and characterize fragment hits.
Fig. 1 The FBDD process (Jacquemard & Kellenberger, 2019).
Smart synthesis and screening to discover H. pylori hit
We use X-ray diffraction and other methods to determine the structure of the therapeutic target, and then use computers to design molecules that can interact well with the therapeutic target, and then we use biochemical techniques to synthesize and screen these molecules. For example, we help design a compound that has a high affinity for the therapeutic target and is structurally stable in the environment where the therapeutic target is located. We then screen for similar molecules based on the designed compound to see if the similar molecules can be synthesized. These molecules that can be synthesized are the potential H. pylori hits, and we collect these molecules into a smart synthetic library for later validation.
Advantages in H. pylori hit identification
Comprehensive and accurate information on treatment targets
Comprehensive and accurate information on treatment targets can greatly assist H. pylori drug development and shorten development time. We have been working on H. pylori for a long time and have an in-depth understanding of the survival mechanism, pathogenesis, and resistance mechanism of H. pylori. The information covered in these mechanisms points the correct way to the discovery of H. pylori hit. In addition, we have advanced types of equipment to accurately confirm the structure of treatment targets which provide perfect structural information of the treatment target for virtual screening of H. pylori hits and hit series.
Multiple H. pylori hit screening libraries
Natural product library, medicinal chemical molecule library, and small molecule fragment library are our basic screening databases for H. pylori hit discovery. Since the treatment of H. pylori is under gastric acidic conditions, we also built a library of compounds with stable properties under the gastric acid environment and document their structure and properties. In addition, based on current studies that probiotics can assist in the treatment of H. pylori infection, we analyze the genome, proteome, and metabolome of these probiotics and establish a screening library of probiotic bioactive substances. These libraries are the source for H. pylori hit discovery and we regularly maintain these databases to ensure efficient screening.
Ace Infectious provides hit discovery for H. pylori. If you lack databases or methods for H. pylori hit discovery, please contact us. We will provide you with the most professional service.
- Da Silva Rocha, S. F.; et al. Virtual screening techniques in drug discovery: review and recent applications. Current topics in medicinal chemistry. 2019, 19(19): 1751-67.
- Jacquemard, C.; Kellenberger, E. A bright future for fragment-based drug discovery: what does it hold? Expert Opinion on Drug Discovery. 2019, 14(5): 413-16.
※ All of our services and products are intended for preclinical research use only and cannot be used to diagnose, treat or manage patients.