Molecular docking studies of YKT tripeptide and drug delivery system with poly(ε‐caprolactone) nanoparticles

Abstract

Tyrosyllysylthreonine (YKT) is a peptide structure that contains three different amino acids in its structure and has anticancer properties. The main purpose of this study is to reveal the structural interactions of the peptide and to increase the efficiency of the peptide with nanoformulation. For these purposes, YKT-loaded poly(ε-caprolactone) (PCL) nanoparticles (NPs) were synthesized using the doubleemission precipitation method and the obtained NPs were characterized with a Zeta Sizer, UV-Vis, Fourier transform infrared-attenuated total reflection spectrometers, scanning electron microscopy, and transmission electron microscopy. The in vitro release profile of the peptide-loaded PCL NPs was determined. In molecular modeling studies, PCL, PCL-polyvinyl alcohol (PVA), and PCL-PVA-YKT systems were simulated in an aqueous medium by molecular dynamics simulations, separately. The information about the interactions between the YKT tripeptide and the epidermal growth factor and androgen, estrogen, and progesterone receptors were obtained with the molecular docking study. Additionally, the ADME profile of YKT was determined as a result of each docking study. In conclusion, tripeptide-based nanodrug development studies of the YKT tripeptide are presented in this study.

Conformational Analysis of Tyrosyl-Lysyl-Threonine Tripeptide Using MM, MD and QM Methods and Its Hyperpolarizability Study

“…Considering both experimental and theoretical studies performed with Tyr-Lys-Thr, it was determined that Tyr-Lys-Thr tripeptide has a cytotoxic effect on prostate, breast and cervical cancer cells (Mat-LyLu, MCF-7, and HeLa cell lines) and has an anti-cancer potential in vitro studies. In molecular docking studies, it was determined that it made strong bindings with androgen, estrogen, progesterone, and EGFR receptors, supporting the experimental studies [20][21][22].…”