ArticleInternational journal of molecular sciences2016
Finding a Potential Dipeptidyl Peptidase-4 (DPP-4) Inhibitor for Type-2 Diabetes Treatment Based on Molecular Docking, Pharmacophore Generation, and Molecular Dynamics Simulation.
Article in International journal of molecular sciences, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
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Who cites it
20 citing papers in PubMed, 46 citations in OpenAlex.
- Machine Learning Exploration of Food-Derived Chemical Space for Potential Nutritional Metabolic Regulators Targeting Dipeptidyl Peptidase-4.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Discovery of novel pyrazole-isatin and pyrazole-triazole-isatin hybrids as DPP-4 inhibitors.Journal of computer-aided molecular design · 2026Article
- Review
- Dipeptidyl Peptidase 4 Inhibitors: Novel Therapeutic Agents in the Management of Type II Diabetes Mellitus.Pharmacoepidemiology and drug safety · 2025Review
- DPP-4 inhibitors for treating T2DM - hype or hope? an analysis based on the current literature.Frontiers in molecular biosciences · 2023Review
- Computational Study of Asian Propolis Compounds as Potential Anti-Type 2 Diabetes Mellitus Agents by Using Inverse Virtual Screening with the DIA-DB Web Server, Tanimoto Similarity Analysis, and Molecular Dynamic Simulation.Molecules (Basel, Switzerland) · 2022Article
- Antioxidant and Antihyperglycemic Effects ofNutrients · 2022Article
- QSAR, Docking, and Molecular Dynamics Simulation Studies of Sigmacidins as Antimicrobials againstInternational journal of molecular sciences · 2022Article
- Characteristics of Food Protein-Derived Antidiabetic Bioactive Peptides: A Literature Update.International journal of molecular sciences · 2021Review
- Improvements in HOMA indices and pancreatic endocrinal tissues in type 2-diabetic rats by DPP-4 inhibition and antioxidant potential of an ethanol fruit extract of Withania coagulans.Nutrition & metabolism · 2021Article
- Investigation of Hypoglycemic Peptides Derived from Conserved Regions of adMc1 to Reveal Their Antidiabetic Activities.BioMed research international · 2021Article
- A Review of theMolecules (Basel, Switzerland) · 2020Review
- Identification of Potential Dipeptidyl Peptidase (DPP)-IV Inhibitors amongMolecules (Basel, Switzerland) · 2020Article
- Computer-Aided Analysis of Multiple SARS-CoV-2 Therapeutic Targets: Identification of Potent Molecules from African Medicinal Plants.Scientifica · 2020Article
- Model Optimization and In Silico Analysis of Potential Dipeptidyl Peptidase IV Antagonists from GC-MS Identified Compounds inInternational journal of molecular sciences · 2019Article
- Discovery of Novel DPP-IV Inhibitors as Potential Candidates for the Treatment of Type 2Molecules (Basel, Switzerland) · 2019Article
- Discovery of Galangin as a Potential DPP-4 Inhibitor That Improves Insulin-Stimulated Skeletal Muscle Glucose Uptake: A Combinational Therapy for Diabetes.International journal of molecular sciences · 2019Article
- High throughput screening against pantothenate synthetase identifies amide inhibitors againstIn silico pharmacology · 2018Article
- Rapid Identification of Dipeptidyl Peptidase-IV (DPP-IV) Inhibitory Peptides from Ruditapes philippinarum Hydrolysate.Molecules (Basel, Switzerland) · 2017Article
- Dipeptidyl Peptidase-4 Inhibitors: A Systematic Review of Structure-Activity Relationship Studies.Iranian journal of pharmaceutical research : IJPRReview
Corrections and comments
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Authors and funding
4 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Dipeptidyl peptidase-4 (DPP-4) is the vital enzyme that is responsible for inactivating intestinal peptides glucagon like peptide-1 (GLP-1) and Gastric inhibitory polypeptide (GIP), which stimulates a decline in blood glucose levels. The aim of this study was to explore the inhibition activity of small molecule inhibitors to DPP-4 following a computational strategy based on docking studies and molecular dynamics simulations. The thorough docking protocol we applied allowed us to derive good correlation parameters between the predicted binding affinities (pKi) of the DPP-4 inhibitors and the experimental activity values (pIC50). Based on molecular docking receptor-ligand interactions, pharmacophore generation was carried out in order to identify the binding modes of structurally diverse compounds in the receptor active site. Consideration of the permanence and flexibility of DPP-4 inhibitor complexes by means of molecular dynamics (MD) simulation specified that the inhibitors maintained the binding mode observed in the docking study. The present study helps generate new information for further structural optimization and can influence the development of new DPP-4 inhibitors discoveries in the treatment of type-2 diabetes.
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