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Dipeptidyl-Peptidase IV Inhibitors

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Predicting DPP-IV inhibitors with machine learning approaches.

Journal of computer-aided molecular design 28155089
Dipeptidyl peptidase IV (DPP-IV) is a promising Type 2 diabetes mellitus (T2DM) drug target. DPP-IV inhibitors prolong the action of glucagon-like peptide-1 (GLP-1) and gastric inhibitory peptide (GIP), improve glucose homeostasis without weight gain...
Bayes Theorem Computer-Aided Design Diabetes Mellitus, Type 2 Dipeptidyl Peptidase 4 Dipeptidyl-Peptidase IV Inhibitors Drug Design Humans Machine Learning Molecular Docking Simulation Small Molecule Libraries
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A novel artificial intelligence protocol to investigate potential leads for diabetes mellitus.

Molecular diversity 33687591
Dipeptidyl peptidase-4 (DPP4) is highly participated in regulating diabetes mellitus (DM), and inhibitors of DPP4 may act as potential DM drugs. Therefore, we performed a novel artificial intelligence (AI) protocol to screen and validate the potentia...
Algorithms Artificial Intelligence Binding Sites Dipeptidyl-Peptidase IV Inhibitors Drug Design Drug Discovery Humans Hydrogen Bonding Hypoglycemic Agents Machine Learning Molecular Docking Simulation Molecular Dynamics Simulation Molecular Structure Neural Networks, Computer Protein Binding Quantitative Structure-Activity Relationship Workflow
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Virtual screening of dipeptidyl peptidase-4 inhibitors using quantitative structure-activity relationship-based artificial intelligence and molecular docking of hit compounds.

Computational biology and chemistry 34800858
Dipeptidyl peptidase-4 (DPP-4) inhibitors are becoming an essential drug in the treatment of type 2 diabetes mellitus; however, some classes of these drugs exert side effects, including joint pain and pancreatitis. Studies suggest that these side eff...
Artificial Intelligence Dipeptidyl Peptidase 4 Dipeptidyl-Peptidase IV Inhibitors Drug Evaluation, Preclinical Humans Molecular Docking Simulation Quantitative Structure-Activity Relationship
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Virtual screening strategy for anti-DPP-IV natural flavonoid derivatives based on machine learning.

Journal of biomolecular structure & dynamics 37489054
Flavonoids, especially their inhibitory effect on DPP-IV activity, have been widely recognized for their antidiabetic effects. However, the variety of natural flavonoid derivatives is very rich, and even subtle structural differences can lead to seve...
Algorithms Biological Products Dipeptidyl-Peptidase IV Inhibitors Flavonoids Humans Machine Learning Molecular Docking Simulation Molecular Dynamics Simulation Quantitative Structure-Activity Relationship
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Integration of Deep Learning and Sequential Metabolism to Rapidly Screen Dipeptidyl Peptidase (DPP)-IV Inhibitors from .

Molecules (Basel, Switzerland) 37959800
Traditional Chinese medicine (TCM) possesses unique advantages in the management of blood glucose and lipids. However, there is still a significant gap in the exploration of its pharmacologically active components. Integrated strategies encompassing ...
Deep Learning Dipeptidyl Peptidase 4 Dipeptidyl-Peptidase IV Inhibitors Dipeptidyl-Peptidases and Tripeptidyl-Peptidases Gardenia Iridoid Glycosides Molecular Docking Simulation
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Identification of active compounds as novel dipeptidyl peptidase-4 inhibitors through machine learning and structure-based molecular docking simulations.

Journal of biomolecular structure & dynamics 38100571
The enzyme dipeptidyl peptidase 4 (DPP4) is a potential therapeutic target for type 2 diabetes (T2DM). Many synthetic anti-DPP4 medications are available to treat T2DM. The need for secure and efficient medicines has been unmet due to the adverse sid...
Binding Sites Diabetes Mellitus, Type 2 Dipeptidyl Peptidase 4 Dipeptidyl-Peptidase IV Inhibitors Humans Machine Learning Molecular Docking Simulation Molecular Dynamics Simulation Neural Networks, Computer Protein Binding Sitagliptin Phosphate Structure-Activity Relationship
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Machine learning assessment of vildagliptin and linagliptin effectiveness in type 2 diabetes: Predictors of glycemic control.

PloS one 39186745
OBJECTIVE: Differential effects of linagliptin and vildagliptin may help us personalize treatment for Type 2 Diabetes Mellitus (T2DM). The current study compares the effect of these drugs on glycated hemoglobin (HbA1c) in an artificial neural network...
Aged Blood Glucose Diabetes Mellitus, Type 2 Dipeptidyl-Peptidase IV Inhibitors Female Glycated Hemoglobin Glycemic Control Humans Hypoglycemic Agents Linagliptin Machine Learning Male Middle Aged Nitriles Pyrrolidines Treatment Outcome Vildagliptin
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Bioactivity predictions and virtual screening using machine learning predictive model.

Journal of biomolecular structure & dynamics 38217308
Recently, there has been significant attention on machine learning algorithms for predictive modeling. Prediction models for enzyme inhibitors are limited, and it is essential to account for chemical biases while developing them. The lack of repeatab...
Algorithms Dipeptidyl Peptidase 4 Dipeptidyl-Peptidase IV Inhibitors Drug Discovery Drug Evaluation, Preclinical Humans Machine Learning Molecular Docking Simulation Molecular Dynamics Simulation
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Computational approaches for lead compound discovery in dipeptidyl peptidase-4 inhibition using machine learning and molecular dynamics techniques.

Computational biology and chemistry 39002224
The prediction of possible lead compounds from already-known drugs that may present DPP-4 inhibition activity imply a advantage in the drug development in terms of time and cost to find alternative medicines for the treatment of Type 2 Diabetes Melli...
Diabetes Mellitus, Type 2 Dipeptidyl Peptidase 4 Dipeptidyl-Peptidase IV Inhibitors Drug Discovery Humans Machine Learning Molecular Dynamics Simulation Molecular Structure
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