AIMC Topic: Enzyme Inhibitors

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Using deep learning and molecular dynamics simulations to unravel the regulation mechanism of peptides as noncompetitive inhibitor of xanthine oxidase.

Scientific reports Jan 2, 2024
Xanthine oxidase (XO) is a crucial enzyme in the development of hyperuricemia and gout. This study focuses on LWM and ALPM, two food-derived inhibitors of XO. We used molecular docking to obtain three systems and then conducted 200 ns molecular dynam...
Humans Peptides Molecular Docking Simulation Molecular Dynamics Simulation Enzyme Inhibitors Xanthine Oxidase Deep Learning Structure-Activity Relationship Hyperuricemia
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An Uncertainty-Guided Deep Learning Method Facilitates Rapid Screening of CYP3A4 Inhibitors.

Journal of chemical information and modeling Dec 6, 2023
Cytochrome P450 3A4 (CYP3A4), a prominent member of the P450 enzyme superfamily, plays a crucial role in metabolizing various xenobiotics, including over 50% of clinically significant drugs. Evaluating CYP3A4 inhibition before drug approval is essent...
Deep Learning Uncertainty Drug Interactions Enzyme Inhibitors Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Enzyme System Cytochrome P-450 CYP3A Cytochrome P-450 CYP3A Inhibitors Reproducibility of Results
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Exploring the potential of machine learning to design antidiabetic molecules: a comprehensive study with experimental validation.

Journal of biomolecular structure & dynamics Nov 8, 2023
Recent advances in hardware and software algorithms have led to the rise of data-driven approaches for designing therapeutic modalities. One of the major causes of human mortality is diabetes. Thus, there is a tremendous opportunity for research into...
Humans Machine Learning Algorithms Hypoglycemic Agents Molecular Dynamics Simulation Enzyme Inhibitors Reproducibility of Results Molecular Docking Simulation Drug Design Thermodynamics Small Molecule Libraries alpha-Amylases Quantitative Structure-Activity Relationship
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Development and validation of machine learning models for the prediction of SH-2 containing protein tyrosine phosphatase 2 inhibitors.

Molecular diversity Aug 8, 2023
Discovery and development of a new drug to the market is a highly challenging and resource consuming process. Although, modern drug discovery technologies have enabled the rapid identification of lead compounds, translation of the lead compounds into...
Small Molecule Libraries Protein Tyrosine Phosphatase, Non-Receptor Type 11 Machine Learning Reproducibility of Results Drug Discovery Models, Molecular Enzyme Inhibitors Humans
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A consensual machine-learning-assisted QSAR model for effective bioactivity prediction of xanthine oxidase inhibitors using molecular fingerprints.

Molecular diversity Apr 12, 2023
Xanthine oxidase inhibitors (XOIs) have been widely studied due to the promising potential as safe and effective therapeutics in hyperuricemia and gout. Currently, available XOI molecules have been developed from different experiments but they are wi...
Quantitative Structure-Activity Relationship Xanthine Oxidase Allopurinol Enzyme Inhibitors Machine Learning
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Dietary Inhibitors of CYP3A4 Are Revealed Using Virtual Screening by Using a New Deep-Learning Classifier.

Journal of agricultural and food chemistry Feb 1, 2022
CYP3A4 is the main human enzyme responsible for phase I metabolism of dietary compounds, prescribed drugs and xenobiotics, steroid hormones, and bile acids. The inhibition of CYP3A4 activity might impair physiological mechanisms, including the endocr...
Deep Learning Enzyme Inhibitors Humans Cytochrome P-450 CYP3A Cytochrome P-450 CYP3A Inhibitors Xenobiotics
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QSAR and deep learning model for virtual screening of potential inhibitors against Inosine 5' Monophosphate dehydrogenase (IMPDH) of Cryptosporidium parvum.

Journal of molecular graphics & modelling Dec 10, 2021
Cryptosporidium parvum (Cp) causes a gastro-intestinal disease called Cryptosporidiosis. C. parvum Inosine 5' monophosphate dehydrogenase (CpIMPDH) is responsible for the production of guanine nucleotides. In the present study, 37 known urea-based co...
Molecular Docking Simulation Deep Learning Enzyme Inhibitors Quantitative Structure-Activity Relationship IMP Dehydrogenase Cryptosporidiosis Humans Cryptosporidium parvum Inosine Cryptosporidium
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Machine-Learning-Enabled Virtual Screening for Inhibitors of Lysine-Specific Histone Demethylase 1.

Molecules (Basel, Switzerland) Dec 10, 2021
A machine learning approach has been applied to virtual screening for lysine specific demethylase 1 (LSD1) inhibitors. LSD1 is an important anti-cancer target. Machine learning models to predict activity were constructed using Morgan molecular finger...
Lysine Histone Demethylases Drug Evaluation, Preclinical Machine Learning Enzyme Inhibitors Databases, Factual Molecular Structure Humans
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LCP: Simple Representation of Docking Poses for Machine Learning: A Case Study on Xanthine Oxidase Inhibitors.

Molecular informatics Nov 29, 2021
In this paper, we propose a simple descriptor called the ligand coordinate profile (LCP) for describing docking poses. The LCP descriptor is generated from the coordinates of the polar hydrogen and heavy atoms of the docked ligand. We hypothesize tha...
Enzyme Inhibitors Molecular Docking Simulation Machine Learning Xanthine Oxidase Protein Binding Ligands
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StackHCV: a web-based integrative machine-learning framework for large-scale identification of hepatitis C virus NS5B inhibitors.

Journal of computer-aided molecular design Oct 8, 2021
Fast and accurate identification of inhibitors with potency against HCV NS5B polymerase is currently a challenging task. As conventional experimental methods is the gold standard method for the design and development of new HCV inhibitors, they often...
Internet RNA-Dependent RNA Polymerase Hepacivirus Algorithms Hepatitis C Humans Antiviral Agents Enzyme Inhibitors Machine Learning Support Vector Machine Viral Nonstructural Proteins
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