Investigation of Dipeptidyl Peptidase 3 as a Heart Failure Inhibitor Target Using Molecular Docking, Molecular Dynamics, and ADMET Predictions
ABDALLAH BRAHIM Elhadj Ali, FOULLA Dieudonné Platou, Stève-Jonathan Koyambo-Konzapa
Current Journal of Applied Science and Technology · pp. 53–63 · Published 17 Jan 2026
10.9734/cjast/2026/v45i14652Abstract
Heart failure (HF) remains a leading cause of global mortality, driving the search for novel therapeutic targets. Dipeptidyl Peptidase 3 (DPP3), a zinc dependent aminopeptidase, disrupts cardiovascular homeostasis by degrading angiotensin peptides and has emerged as a promising candidate. This study employed an integrated computational approach to investigate DPP3 inhibition. High-throughput virtual screening and molecular docking identified two compounds, Cmpd 1 and Cmpd 2, with high predicted binding affinity (-9.5 kcal/mol and -8.7 kcal/mol, respectively). Subsequent 100 ns molecular dynamics simulations demonstrated stable complex formation, with protein backbone RMSD values below 2.1 Å. Pharmacokinetic and toxicity profiling indicated favorable drug-like properties for both compounds. Our findings suggest these ligands are promising starting points for developing DPP3 inhibitors for heart failure treatment.
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