Vanadium complex as a potential modulator of the autophagic mechanism through proteins PI3K and ULK1: development, validation and biological implications of a specific force field for [VO(bpy) ₂ Cl]

MD Simulations to Calculate NMR Relaxation Parameters of Vanadium(IV) Complexes: A Promising Diagnostic Tool for Cancer and Alzheimer’s Disease

“…The paper published by Tavares, C. A. et al [38] developed AMBER force field parameters for VC1, which were validated in the same work. In another study, made by Santos, T. M. R. et al [39], parameters for a new AMBER force field for VC2 were devel- Information about systems VC1 + WAT and VC1 + AMPK + WAT is based on the paper published by Tavares, C. A. et al [38], while information about systems VC2 + WAT and VC2 + ULK1 is based on the work of Santos, T. M. R. et al [39]. The three-dimensional structure of the AMPK protein was obtained from the RCSB Protein Data Bank (PDB ID: 6C9G) [58].…”

“…The chemical structures of the vanadium complexes are shown in Figure 6. Information about systems VC1 + WAT and VC1 + AMPK + WAT is based on the paper published by Tavares, C. A. et al [38], while information about systems VC2 + WAT and VC2 + ULK1 is based on the work of Santos, T. M. R. et al [39]. The three-dimensional structure of the AMPK protein was obtained from the RCSB Protein Data Bank (PDB ID: 6C9G) [58].…”

“…Furthermore, recent studies have been conducted to investigate the use of VCs as promising candidates for the treatment of COVID-19 due to their antiviral, anti-inflammatory, and hypoglycemic effects [35][36][37]. Recently, VCs such as [VO(metf) 2 ]•H 2 O (VC1) and [VO(bpy) 2 Cl] + (VC2), where metf is metformin and bpy is bipyridine, have shown great potential regarding their application to AD and autophagy associated with triple-negative breast cancer, respectively [38,39].…”

“…The results obtained by VC1 are encouraging, and the use of such a complex should be taken into consideration in future studies. Whereas in the work reported by Santos, T. M. R. et al [39], the interaction of VC2 and Unc-51-like kinase 1 (ULK1), inducing autophagy in triple-negative breast cancer cells, was explored. Once again, results showed the versatility and great potential of vanadium complexes.…”

“…Moreover, allying MD simulation with less expensive quantum methods (QM) can be very useful to reduce the computational demand and assess NMR properties, which is not computationally feasible using robust QM calculation [40][41][42]. Therefore, in order to ensure correct results and a feasible calculation, previous works [38,39] parametrized a force field for VC1 and VC2, where relevant relativistic effects were also taken into account. Thus, with the presented background, MD simulations could be carried out.…”