ADMET Modeling and Profiling for Antiviral Drug Discovery of Coronavirus

A number of computational methods have been used in various aspects of drug discovery and development. In recent decades, in silico ADMET (absorption, distribution, metabolism, excretion, and toxicity) modeling as a rational drug design tool has received extensive attention from pharmaceutical scientists and many ADMET-related prediction models have been developed. The low-cost and high-throughput characteristics of these models allow for a more simplified drug development process in which the drug accessibility of compounds can be predicted, and the identification of hits and structural optimization can be guided. Creative Biostructure is a trusted partner in the development of antiviral drugs for coronavirus infection, and we can support ADMET modeling and profiling.

Brief Introduction to Coronavirus and SARS-CoV-2

Brief Introduction to Coronavirus and SARS-CoV-2

A novel coronavirus (SARS-CoV-2), first reported in Wuhan, China, has caused an outbreak of viral pneumonia (COVID-19) spreading to many other countries and regions in the world. Scientists from academia and the biopharmaceutical industry around the world have made unprecedented efforts to develop effective antiviral drugs to combat this deadly infectious disease. Recent studies have screened lots of antiviral drugs, clinical trial drugs, and natural products for other viral infections, such as some viral protease inhibitors and inhibitors of host cell protease. ADMET research is a comprehensive study on the absorption, distribution, metabolism, excretion, and toxicity properties of candidate drugs. Early evaluation methods of ADMET properties of drugs can significantly improve the success rate of drug development.

ADMET Modeling and Profiling Services for the Antiviral Drug Discovery of Coronavirus

1. ADMET modeling

Our ADMET modeling service can characterize the disposition of a potential drug within an organism. For instance, the physiology-based pharmacokinetic (PBPK) modeling is helpful in predicting ADMET of a chemical in humans and other species. We have established several ADMET models to evaluate various preclinical or (non-) clinical parameters, including but not limited to physicochemical properties (logP, logD, logS, pKa, solubility), pharmacology (status, administration), absorption (intestinal absorption, Caco-2 permeability, human bioavailability), distribution (plasma protein binding, blood-brain-barrier permeability, transporter protein binding), metabolism (half-time, CYP450 metabolite profile, drug-drug interaction), excretion (urinary excretion, clearance), as well as toxicity (LD50, genotoxicity, aquatic toxicity).

2. ADMET profiling

In addition to ADMET modeling that mainly relies on computer predictions, we also provide some in vitro ADMET assays to assess the bioavailability, metabolism, pharmacology, and toxicology of a drug candidate. Our ADMET profiling services including but not limited to metabolite profiling, CYP phenotyping, cytotoxicity assays against human cell lines, etc.

If you are looking for a reliable partner for ADMET modeling and profiling of antiviral drug discovery, please do not hesitate to contact us, and our customer service representative is available 24 hours a day from Monday to Sunday.

Contact us to discuss your project!

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