Abstract
This study evaluated the antioxidative effects of magnolol based on the mouse model induced by Enterotoxigenic Escherichia coli (E. coli, ETEC). All experimental mice were equally treated with ETEC suspensions (3.45×109 CFU/ml) after oral administration of magnolol for 7 days at the dose of 0, 100, 300 and 500 mg/kg Body Weight (BW), respectively. The oxidative metabolites and antioxidases for each sample (organism of mouse) were determined: Malondialdehyde (MDA), Nitric Oxide (NO), Glutathione (GSH), Myeloperoxidase (MPO), Catalase (CAT), Superoxide Dismutase (SOD), and Glutathione Peroxidase (GPx). In addition, we also determined the corresponding mRNA expressions of CAT, SOD and GPx as well as the Total Antioxidant Capacity (T-AOC). The experiment was completed with a theoretical study that predicts a series of 79 ChEMBL activities of magnolol with 47 proteins in 18 organisms using a Quantitative Structure- Activity Relationship (QSAR) classifier based on the Moving Averages (MAs) of Rcpi descriptors in three types of experimental conditions (biological activity with specific units, protein target and organisms). Six Machine Learning methods from Weka software were tested and the best QSAR classification model was provided by Random Forest with True Positive Rate (TPR) of 0.701 and Area under Receiver Operating Characteristic (AUROC) of 0.790 (test subset, 10-fold crossvalidation). The model is predicting if the new ChEMBL activities are greater or lower than the average values for the magnolol targets in different organisms.
Keywords: QSAR model, Magnolol, Antioxidative activity, Reactive oxygen species, Machine learning, Random forest.
Current Topics in Medicinal Chemistry
Title:General Machine Learning Model, Review, and Experimental-Theoretic Study of Magnolol Activity in Enterotoxigenic Induced Oxidative Stress
Volume: 17 Issue: 26
Author(s): Yanli Deng, Yong Liu, Shaoxun Tang, Chuanshe Zhou, Xuefeng Han, Wenjun Xiao*, Lucas Anton Pastur-Romay, Jose Manuel Vazquez-Naya, Javier Pereira Loureiro, Cristian R. Munteanu and Zhiliang Tan*
Affiliation:
- National Research Center of Engineering Technology for Utilization of Botanical Functional Ingredients, Hunan Agricultural University, Changsha, Hunan 410128,China
- Hunan Co-Innovation Center of Animal Production Safety, CICAPS, Changsha, Hunan 410125,China
Keywords: QSAR model, Magnolol, Antioxidative activity, Reactive oxygen species, Machine learning, Random forest.
Abstract: This study evaluated the antioxidative effects of magnolol based on the mouse model induced by Enterotoxigenic Escherichia coli (E. coli, ETEC). All experimental mice were equally treated with ETEC suspensions (3.45×109 CFU/ml) after oral administration of magnolol for 7 days at the dose of 0, 100, 300 and 500 mg/kg Body Weight (BW), respectively. The oxidative metabolites and antioxidases for each sample (organism of mouse) were determined: Malondialdehyde (MDA), Nitric Oxide (NO), Glutathione (GSH), Myeloperoxidase (MPO), Catalase (CAT), Superoxide Dismutase (SOD), and Glutathione Peroxidase (GPx). In addition, we also determined the corresponding mRNA expressions of CAT, SOD and GPx as well as the Total Antioxidant Capacity (T-AOC). The experiment was completed with a theoretical study that predicts a series of 79 ChEMBL activities of magnolol with 47 proteins in 18 organisms using a Quantitative Structure- Activity Relationship (QSAR) classifier based on the Moving Averages (MAs) of Rcpi descriptors in three types of experimental conditions (biological activity with specific units, protein target and organisms). Six Machine Learning methods from Weka software were tested and the best QSAR classification model was provided by Random Forest with True Positive Rate (TPR) of 0.701 and Area under Receiver Operating Characteristic (AUROC) of 0.790 (test subset, 10-fold crossvalidation). The model is predicting if the new ChEMBL activities are greater or lower than the average values for the magnolol targets in different organisms.
Export Options
About this article
Cite this article as:
Deng Yanli , Liu Yong , Tang Shaoxun , Zhou Chuanshe , Han Xuefeng, Xiao Wenjun *, Pastur-Romay Anton Lucas , Vazquez-Naya Manuel Jose , Loureiro Pereira Javier, Munteanu R. Cristian and Tan Zhiliang *, General Machine Learning Model, Review, and Experimental-Theoretic Study of Magnolol Activity in Enterotoxigenic Induced Oxidative Stress, Current Topics in Medicinal Chemistry 2017; 17 (26) . https://dx.doi.org/10.2174/1568026617666170821130315
DOI https://dx.doi.org/10.2174/1568026617666170821130315 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
Call for Papers in Thematic Issues
Chemistry Based on Natural Products for Therapeutic Purposes
The development of new pharmaceuticals for a wide range of medical conditions has long relied on the identification of promising natural products (NPs). There are over sixty percent of cancer, infectious illness, and CNS disease medications that include an NP pharmacophore, according to the Food and Drug Administration. Since NP ...read more
Current Trends in Drug Discovery Based on Artificial Intelligence and Computer-Aided Drug Design
Drug development discovery has faced several challenges over the years. In fact, the evolution of classical approaches to modern methods using computational methods, or Computer-Aided Drug Design (CADD), has shown promising and essential results in any drug discovery campaign. Among these methods, molecular docking is one of the most notable ...read more
Drug Discovery in the Age of Artificial Intelligence
In the age of artificial intelligence (AI), we have witnessed a significant boom in AI techniques for drug discovery. AI techniques are increasingly integrated and accelerating the drug discovery process. These developments have not only attracted the attention of academia and industry but also raised important questions regarding the selection ...read more
From Biodiversity to Chemical Diversity: Focus of Flavonoids
Flavonoids are the largest group of polyphenols, plant secondary metabolites arising from the essential aromatic amino acid phenylalanine (or more rarely from tyrosine) via the phenylpropanoid pathway. The flavan nucleus is the basic 15-carbon skeleton of flavonoids (C6-C3-C6), which consists of two phenyl rings (A and B) and a heterocyclic ...read more
- Author Guidelines
- Graphical Abstracts
- Fabricating and Stating False Information
- Research Misconduct
- Post Publication Discussions and Corrections
- Publishing Ethics and Rectitude
- Increase Visibility of Your Article
- Archiving Policies
- Peer Review Workflow
- Order Your Article Before Print
- Promote Your Article
- Manuscript Transfer Facility
- Editorial Policies
- Allegations from Whistleblowers
- Announcements
Related Articles
-
Antiangiogenic Agents: Studies on Fumagillin and Curcumin Analogs
Current Pharmaceutical Design Chemokines in Cardiovascular Remodeling: Clinical and Therapeutic Implications
Current Molecular Medicine AT Islands - Their Nature and Potential for Anticancer Strategies
Current Cancer Drug Targets Preoperative and Follow up Multi-Detector Row CT Angiography (MDCTA) in the Evaluation of Interrupted Aortic Arch (IAA)
Current Medical Imaging Pro Atrial Natriuretic Peptide (1-30) and 6-keto PGF<sub>1α</sub> Activity Affects Na<sup>+</sup> Homeostasis in Non-modulating Hypertension
Current Hypertension Reviews DNA Repair in HIV-1 Infection: A Case for Inhibitors of Cellular Co-Factors?
Current HIV Research Current Studies of Osteoclastogenesis and Potential Drug Targets
Current Drug Targets A novel machine learning method for cytokine-receptor interaction prediction
Combinatorial Chemistry & High Throughput Screening Targeting Chemokines in Cancer
Current Immunology Reviews (Discontinued) Modular Nanotransporters for Targeted Intracellular Delivery of Drugs: Folate Receptors as Potential Targets
Current Pharmaceutical Design Antithrombotic Treatment in the Prevention of Ischemic Stroke
Current Drug Targets Role of Acetylcholinesterase Inhibitors in the Metabolism of Amyloid Precursor Protein
Current Drug Targets - CNS & Neurological Disorders Reported Dose as a Measure of Drug Exposure after Paracetamol Overdose in Children
Current Clinical Pharmacology Editorial [Hot Topic: Fracture Risk Associated with Prescribed Medication (Guest Editor: Peter Vestergaard) ]
Current Drug Safety Translational Therapeutic Str ategies in Amyotrophic Lateral Sclerosis
Mini-Reviews in Medicinal Chemistry Non-Pharmacological Treatments in Autism Spectrum Disorders: An Overview on Early Interventions for Pre-Schoolers
Current Clinical Pharmacology Patent Selections:
Recent Patents on Inflammation & Allergy Drug Discovery Immunotherapy in Gastric Carcinoma: Current Status and Future Perspectives
Clinical Cancer Drugs Patent Selection:
Recent Patents on Food, Nutrition & Agriculture The Role of Toll Pathways in Viral Respiratory Disease During Early Childhood
Current Molecular Medicine