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June 28, 2026
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Abstract

Inhibition of Dipeptidyl Peptidase-4 (DPP-4) is an established therapeutic target for type II diabetes control, having potential for potentiating endogenously produced insulin by maintaining stability of incretin hormones. The current study extensively analyzes molecular modeling, pharmacokinetics, toxicity, and insulin secretory efficacy of Quercetin, Celecoxib, Doxycyline, Atorvastatine, Omeprazole, and Furosemide, a set of six different compounds, for DPP-4 inhibition, which is an established therapeutic target for diabetes control by potentiating endogenously secreted insulin by maintaining stability of incretin secretion. Using InstaDock v1.1 for molecular modeling, binding affinity, as well as Ligand Efficiency, of Quercetin, Celecoxib, Doxycyline, Atorvastatine, Omeprazole, and Furosemide have been calculated, of which Quercetin showed maximum binding affinity of -8.2 kcal/mol, respectively. The pharmacokinetics, target binding, as well as toxicity (LD50) of candidate compounds, have also been predicted using SwissADME, Swiss-TargetPrediction, respectively, in combination, ascertaining anti-toxicity (Gusar on Way2Drug). One-way ANOVA, further followed by t-tests, has also been used to check for significant differences between compounds to identify better treatments for augmenting functions of secreted hormones to stimulate pancreatic insulin secretion. The current scientific study is ethically justifiable for computational procedures, providing concrete scientific inputs for future studies in preparing optimized therapeutic agents for repurposed intervention in commonly prevalent metabolic.

Keywords

Dipeptidyl Peptidase-4 Molecular Docking ADME

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Copyright (c) 2026 Rasha N. Aljabery

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