Computer-aided Anti-obesity Drug Analysis Service
InquiryOverview
At Protheragen, our computer-aided anti-obesity drug analysis service is designed to accelerate the discovery and development of novel anti-obesity therapies by leveraging advanced computational tools. By utilizing a wide range of in silico techniques, we are able to screen and analyze potential drug candidates targeting critical metabolic pathways involved in obesity. This service significantly reduces the time, cost, and risk associated with traditional drug discovery processes.
Precision Solutions for Obesity: Accelerating Drug Discovery with Cutting-Edge Computational Tools
This service focuses on identifying and validating critical targets in obesity management, such as peroxisome proliferator-activated receptors (PPARs) for regulating lipid metabolism, pancreatic lipase to reduce fat absorption, and cannabinoid receptors (CB) for controlling fat storage and appetite. Additionally, we target ghrelin and glucagon receptors, which are key in regulating hunger and energy balance.
Workflow
Our process includes ligand-based and structure-based virtual screening (LBVS and SBVS) to evaluate large compound libraries, using advanced tools to predict how well compounds bind to their targets. After docking, molecular dynamic (MD) simulations assess the stability of drug-target interactions, allowing further refinement of drug candidates for efficacy and stability. Through computational tools, we predict the absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of compounds, filtering out those with poor profiles early in development.
01 Target Identification
Based on client needs, Protheragen identifies relevant obesity-related targets, such as PPARs, pancreatic lipase, or other metabolic receptors.
04 ADMET Profiling
We use advanced tools to predict the pharmacokinetic properties of selected compounds, ensuring they are suitable for further development.
Applications
- Virtual screening significantly reduces the time and financial resources required to identify viable drug candidates.
- Protheragen's approach ensures that only the most promising candidates advance to preclinical models for further testing, streamlining the drug development process.
- Protheragen's service focuses on identifying compounds that modulate critical targets involved in obesity, such as PPARs, pancreatic lipase, and cannabinoid receptors.
Advantages
- By utilizing computer-aided drug design (CADD), Protheragen significantly reduces the time and cost involved in early-stage drug discovery.
- By employing ADMET prediction tools, Protheragen can assess a compound's absorption, distribution, metabolism, excretion, and toxicity early in the development process.
- Protheragen's platform supports multi-target screening, allowing the simultaneous assessment of compounds across several key obesity-related receptors and enzymes. This enables the development of comprehensive anti-obesity therapies that target multiple pathways, addressing obesity from a holistic perspective.
Computer-aided drug analysis accelerates the evaluation of anti-obesity treatments. Protheragen provides advanced services in machine learning, gene screening, and pathway analysis to support drug analysis. For more information, click the "Our Services" button above to explore our full range of offerings.
Machine Learning and Predictive Modeling
Utilizes machine learning to analyze potential anti-obesity drug candidates.
MAPK Pathway Functional Analysis Service
Evaluates the effects of drugs on the MAPK pathway, essential for metabolic regulation.
AMPK Pathway Functional Analysis Service
Analyzes how drugs affect the AMPK pathway, which is crucial for energy regulation.
PI3K/AKT Pathway Functional Analysis Service
Assesses drug impact on the PI3K/AKT pathway, vital for fat metabolism.
Adipocyte Fatty Acid–binding Protein Analysis Service
Measures the effects of drugs on fat metabolism-related proteins.
Insulin Molecular Metabolism Analysis Service
Examines drug effects on insulin metabolism, which is critical for obesity treatment.
Frequently Asked Questions
What is the computer-aided anti-obesity drug analysis service?
This service at Protheragen uses advanced computational tools such as virtual screening, molecular docking, and molecular dynamic simulations to identify and optimize potential anti-obesity drug candidates. By targeting key receptors and enzymes involved in obesity, we accelerate the drug discovery process, making it more efficient and cost-effective.
How does Protheragen assess the safety and efficacy of potential drug candidates?
Protheragen uses ADMET prediction tools to evaluate the pharmacokinetic properties of compounds. This early-stage analysis helps identify and eliminate compounds with poor safety profiles, increasing the chances of success in later stages of drug development.
Publication Data
Technology: Molecular docking, Virtual screening, Molecular dynamics simulations, ADMET analysis
Journal: Plants
IF: 4
Published: 2022
Results: The article discussed the use of virtual screening, molecular docking, and ADMET analysis to identify potential anti-obesity compounds from natural sources. The study particularly targeted cannabinoid receptors, which were involved in regulating fat metabolism and appetite. Molecular dynamics simulations were also employed to ensure the stability of the drug-receptor interaction over time. Through this approach, compounds like punarnavine, boeravinone B, and eupalitin were identified as promising candidates for anti-obesity therapy, as they demonstrated potent activity in reducing fat accumulation and improving metabolic parameters in preclinical models.
Fig.1 Total potential energies (kJ/mol) of the apo CB1 protein and the CB1–ligand complexes during the total 20 ns simulation time. (Khalid, et al., 2022)
At Protheragen with our integration of virtual screening, molecular docking, and ADMET profiling, we streamline the process of identifying and optimizing promising drug candidates. Please feel free to contact us for more information!
Reference
- Khalid, M.; et al. Anti-obesity action of Boerhavia diffusa in rats against high-fat diet-induced obesity by blocking the cannabinoid receptors. Plants. 2022, 11(9): 1158.
All of our services and products are intended for preclinical research use only and cannot be used to diagnose, treat or manage patients.