ArticlePloS one2016
Comparative Binding Analysis of Dipeptidyl Peptidase IV (DPP-4) with Antidiabetic Drugs - An Ab Initio Fragment Molecular Orbital Study.
Article in PloS one, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 47 papers.
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Who cites it
47 citing papers in PubMed, 100 citations in OpenAlex.
- DPP-4 inhibitory and insulin-signaling-modulating potential ofFood science and biotechnology · 2026Article
- Article
- 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
- GPU-Accelerated Virtual Screening and Molecular Dynamics Simulations for Identification of Novel DPP‑4 Inhibitors.ACS omega · 2026Article
- Vildagliptin and Omarigliptin Differentially Bind to DPP-4 Homodimers and Modulate Osteoclast-Mediated Bone Resorption.Comprehensive Physiology · 2026Article
- Triazole Scaffold-based DPP-IV Inhibitors for the Management of Type-II Diabetes Mellitus: Insight into Molecular Docking and SAR.Current topics in medicinal chemistry · 2026Review
- Dual-source DPP4 drives intestinal fibrosis in Crohn's disease: synergistic therapeutic targeting of host and microbiota pathways.Gut microbes · 2025Article
- DPPPRED-IV: An Ensembled QSAR-Based Web Server for the Prediction of Dipeptidyl Peptidase 4 Inhibitors.International journal of molecular sciences · 2025Article
- Click Reaction Inspired Enzyme Inhibitors in Diabetes Care: An Update in the Field of Chronic Metabolic Disorder.Current pharmaceutical design · 2025Review
- Antidiabetic Potential ofScientifica · 2025Article
- The neonatal Fc receptor is a cellular receptor for human astrovirus.Nature microbiology · 2024Article
- Comparative Binding Study of Gliptins to Bacterial DPP4-like Enzymes for the Treatment of Type 2 Diabetes Mellitus (T2DM).International journal of molecular sciences · 2024Article
- Computational Modeling of the Interactions between DPP IV and Hemorphins.International journal of molecular sciences · 2024Article
- Inhibitory effects of selected cannabinoids against dipeptidyl peptidase IV, an enzyme linked to type 2 diabetes.Heliyon · 2024Article
- GLP-1/GIP Agonist as an Intriguing and Ultimate Remedy for Combating Alzheimer's Disease through its Supporting DPP4 Inhibitors: A Review.Current topics in medicinal chemistry · 2024Review
- Revolutionizing Treatment Strategies for Autoimmune and Inflammatory Disorders: The Impact of Dipeptidyl-Peptidase 4 Inhibitors.Journal of inflammation research · 2024Review
- Neuroprotective effects of dipeptidyl peptidase 4 inhibitor on Alzheimer's disease: a narrative review.Frontiers in pharmacology · 2024Review
- Unveiling the Anti-Cholera and Active Diabetic Renoprotective Compounds of Maqian Essential Oil: A Computational and Molecular Dynamics Study.Molecules (Basel, Switzerland) · 2023Article
- Insight into Structure Activity Relationship of DPP-4 Inhibitors for Development of Antidiabetic Agents.Molecules (Basel, Switzerland) · 2023Review
Corrections and comments
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Authors and funding
6 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Dipeptidyl peptidase IV (DPP-4) enzyme is responsible for the degradation of incretins that stimulates insulin secretion and hence inhibition of DPP-4 becomes an established approach for the treatment of type 2 diabetics. We studied the interaction between DPP-4 and its inhibitor drugs (sitagliptin 1, linagliptin 2, alogliptin 3, and teneligliptin 4) quantitatively by using fragment molecular orbital calculations at the RI-MP2/cc-pVDZ level to analyze the inhibitory activities of the drugs. Apart from having common interactions with key residues, inhibitors encompassing the DPP-4 active site extensively interact widely with the hydrophobic pocket by their hydrophobic inhibitor moieties. The cumulative hydrophobic interaction becomes stronger for these inhibitors and hence linagliptin and teneligliptin have larger interaction energies, and consequently higher inhibitory activities, than their alogliptin and sitagliptin counterparts. Though effective interaction for both 2 and 3 is at [Formula: see text] subsite, 2 has a stronger binding to this subsite interacting with Trp629 and Tyr547 than 3 does. The presence of triazolopiperazine and piperazine moiety in 1 and 4, respectively, provides the interaction to the S2 extensive subsite; however, the latter's superior inhibitory activity is not only due to a relatively tighter binding to the S2 extensive subsite, but also due to the interactions to the S1 subsite. The calculated hydrophobic interfragment interaction energies correlate well with the experimental binding affinities (KD) and inhibitory activities (IC50) of the DPP-4 inhibitors.
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