ArticleScientific reports2024
A combination of virtual screening, molecular dynamics simulation, MM/PBSA, ADMET, and DFT calculations to identify a potential DPP4 inhibitor.
Article in Scientific reports, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed, 41 citations in OpenAlex.
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- From code to cure: computational identification of LasR inhibitors to combat quorum sensing in P. aeruginosa.Molecular diversity · 2026Article
- In Silico and In Vitro Evaluation of Bioactive Constituents Isolated fromBiomolecules · 2026Article
- Computational identification of a marine derived dual inhibitor for type 2 diabetes mellitus using integrated in silico approaches.Scientific reports · 2026Article
- Molecular docking and dynamics reveal novel CDK6 inhibitors for targeted glioblastoma therapy.Scientific reports · 2026Article
- AI-enhanced virtual screening identifies a potent small-molecule modulator of ClC-3 for cervical cancer drug discovery.Frontiers in bioinformatics · 2026Article
- Review
- Design, synthesis, and biological evaluation of novel 6-(4-aminopiperidin-1-yl)-substituted benzyl-3-methylpyrimidine-2,4(1H,3H)-dione derivatives as potential anticancer agents targeting thymidylate synthase.Scientific reports · 2025Article
- Identification of potential natural analgesic compounds through molecular docking-virtual screening, molecular dynamics simulation, MM/GBSA, DFT, and ADMET computations.Scientific reports · 2025Article
- Characterization and Anti-Allergic Mechanisms of Bioactive Compounds in a Traditional Chinese Medicine Prescription Using UHPLC-Q-TOF-MS/MS, Network Pharmacology and Computational Simulations.Pharmaceuticals (Basel, Switzerland) · 2025Article
- Enhancing aptamer selection in alzheimer's disease: integrating structure prediction and molecular dynamics simulations.Scientific reports · 2025Article
- FeBMC chemistry · 2025Article
- Exploring cutting-edge approaches in diabetes care: from nanotechnology to personalized therapeutics.Naunyn-Schmiedeberg's archives of pharmacology · 2025Review
- Molecular Dynamics of Apolipoprotein Genotypes APOE4 and SNARE Family Proteins and Their Impact on Alzheimer's Disease.Life (Basel, Switzerland) · 2025Article
- Article
- Therapeutic potential inhibitor for dipeptidyl peptidase IV in diabetic type 2: in silico approaches.3 Biotech · 2025Article
- Food contaminants: mechanisms of toxicity, computational assessment, and mitigation.Frontiers in toxicology · 2025Review
- Computational design of potent dimeric phenylthiazole NS5A inhibitors for hepatitis C virus.Scientific reports · 2024Article
- Design, synthesis, biological evaluation and computational studies of 4-Aminopiperidine-3, 4-dihyroquinazoline-2-uracil derivatives as promising antidiabetic agents.Scientific reports · 2024Article
Corrections and comments
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Authors and funding
7 authors at 2 institutions in 2 countries.
Funding
Abstract
DPP4 inhibitors can control glucose homeostasis by increasing the level of GLP-1 incretins hormone due to dipeptidase mimicking. Despite the potent effects of DPP4 inhibitors, these compounds cause unwanted toxicity attributable to their effect on other enzymes. As a result, it seems essential to find novel and DPP4 selective compounds. In this study, we introduce a potent and selective DPP4 inhibitor via structure-based virtual screening, molecular docking, molecular dynamics simulation, MM/PBSA calculations, DFT analysis, and ADMET profile. The screened compounds based on similarity with FDA-approved DPP4 inhibitors were docked towards the DPP4 enzyme. The compound with the highest docking score, ZINC000003015356, was selected. For further considerations, molecular docking studies were performed on selected ligands and FDA-approved drugs for DPP8 and DPP9 enzymes. Molecular dynamics simulation was run during 200 ns and the analysis of RMSD, RMSF, Rg, PCA, and hydrogen bonding were performed. The MD outputs showed stability of the ligand-protein complex compared to available drugs in the market. The total free binding energy obtained for the proposed DPP4 inhibitor was more negative than its co-crystal ligand (N7F). ZINC000003015356 confirmed the role of the five Lipinski rule and also, have low toxicity parameter according to properties. Finally, DFT calculations indicated that this compound is sufficiently soft.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the Socratic graph.