Detailed insight into the structure and bioactivity of thymocartin, as a potential anticancer and antibacterial agent, through conformational and vibrational analysis, molecular docking, and molecular dynamics studies

Thymocartin, also known as Thymopoietin II (32–35), is a tetrapeptide fragment (Arg-Lys-Asp-Val) of thymopoietin with immunomodulatory properties. In this study, thymocartin was thoroughly examined for its structural features and antibacterial, antiviral, and anticancer activities. Conformational analysis was performed to investigate its conformational preferences and better understand its biological activity. The most stable conformer identified was optimized using density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. The vibrational wavenumbers of the optimized structure were calculated and compared with experimental data to evaluate the accuracy of the computational structure. The potential of thymocartin as an anticancer agent was explored through molecular docking simulations with E. coli DNA Gyrase B (PDB ID: 6F86) and the epidermal growth factor receptor (EGFR; PDB ID: 4HJO). Following molecular docking, 200 ns all-atom molecular dynamics (MD) simulations were conducted on the top-scoring ligand-receptor complexes involving 4HJO and 6F86, providing further insight into ligand-receptor interactions. Overall, thymocartin showed diverse biological activities, especially antibacterial and anticancer effects. KEY WORDS: Thymopoietin II (32–35), Thymocartin, DFT calculations, Vibrational analysis, Molecular Docking, Molecular dynamics Bull. Chem. Soc. Ethiop. 2026, 40(2), 319-339 DOI: https://dx.doi.org/10.4314/bcse.v40i2.5