The Verlab Institute, in collaboration with Bosnalijek JSC, has conducted one of the most comprehensive and technologically advanced domestic research studies in the field of molecular dynamics. The project focused on gaining a deeper understanding of lysozyme behavior, a key component of the Lysobact product, thereby ensuring direct industrial application of the scientific findings. The combination of Verlab Institute’s expertise in molecular analyses and Bosnalijek JSC’s experience in product development represents a successful synergy that enhances local pharmaceutical practice.
Through innovative molecular simulations, interactions between lysozyme and various proteins were analyzed, creating opportunities for more precise formulation development and new pharmaceutical applications of this enzyme.
The Verlab Institute team examined ten lysozyme–protein complexes using advanced molecular dynamics methods. Simulations were performed using GROMACS 2024.4 with the AMBER03 force field and the TIP3P water model. Each complex underwent 10 nanoseconds of production simulation, enabling the monitoring of stability, conformational changes, interface interactions, and binding energy characteristics. The systems were carefully prepared, including processing PDB structures, adding hydrogen atoms, applying solvation models and ionic neutralization, and optimizing parameters to ensure maximum accuracy on GPU clusters.
The analyses included RMSD, RMSF, radius of gyration, number of hydrogen bonds, interface interaction profiling, and solvent-accessible surface area. The resulting data provided detailed mapping of contact surfaces and identification of factors contributing to lysozyme binding stability and efficiency. These insights offer valuable guidance for optimizing Lysobact formulations, particularly in terms of enhancing product stability and immunomodulatory effects.
This project demonstrates how high quality scientific research, supported by advanced technologies such as supercomputing methods, can deliver concrete benefits to the pharmaceutical industry in Bosnia and Herzegovina, from faster understanding of molecular processes to the development of innovative, evidence-based solutions. The Verlab Institute continues to invest in cutting edge technology and expertise to support domestic industry and contribute to the advancement of modern healthcare approaches.
The project was implemented within the R&D Grant Scheme jointly funded by the Federal Ministry of Education and Science and the United Nations Development Programme (UNDP) in Bosnia and Herzegovina through the project “Accelerating Economic Growth through Better Governance (EGG2)” financed by the Government of the Kingdom of Norway, as well as the program “Translating the SDG Framework in BiH into Sustainable and Inclusive Growth (SDG2BIH)” funded by Sweden.
