MD Simulations to Calculate NMR Relaxation Parameters of Vanadium(IV) Complexes: A Promising Diagnostic Tool for Cancer and Alzheimer’s Disease
Abstract
:1. Introduction
2. Results and Discussion
2.1. Calculating Ti and Ri from MD Simulation Data
2.2. Validation of the Ti and Ri Calculations from MD Simulation Data
2.3. MD Simulation of VC1 and VC2 in Water Only and in the Presence of the Respective Protein Targets
2.4. OWSCA Conformational Selecting and Calculated Ti and Ri Values
3. Materials and Methods
3.1. Systems Descriptions and Docking Studies
3.2. Molecular Dynamics Simulations
3.3. Conformational Selections of V(IV) Complexes Using the Optimal Wavelet Signal Compression Algorithm and MD Data for T1 and R1 Estimation
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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System | Theoretical | Experimental | ||||||
---|---|---|---|---|---|---|---|---|
T1 | R1 | T2 | R2 | T1 | R1 | T2 | R2 | |
Magnetite | 0.028 | 35.72 | 0.018 | 55.55 | 0.032 | 31.25 [48] | 0.020 | 50.50 [49,50] |
TCE(C-C) | 8.98 | 0.11 | 1.17 | 0.85 | 8.90 [51] | 0.11 | 1.18 [51] | 0.85 |
TFE(3F-4F) | 5.35 | 0.18 | 0.12 | 8.33 | 5.37 [51] | 0.19 | 0.14 [51] | 7.14 |
TFE(5F-3F) | 5.52 | 0.10 | 0.10 | 10.00 | 5.56 [51] | 0.18 | 0.12 [51] | 8.33 |
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Santos, R.M.; Tavares, C.A.; Santos, T.M.R.; Rasouli, H.; Ramalho, T.C. MD Simulations to Calculate NMR Relaxation Parameters of Vanadium(IV) Complexes: A Promising Diagnostic Tool for Cancer and Alzheimer’s Disease. Pharmaceuticals 2023, 16, 1653. https://doi.org/10.3390/ph16121653
Santos RM, Tavares CA, Santos TMR, Rasouli H, Ramalho TC. MD Simulations to Calculate NMR Relaxation Parameters of Vanadium(IV) Complexes: A Promising Diagnostic Tool for Cancer and Alzheimer’s Disease. Pharmaceuticals. 2023; 16(12):1653. https://doi.org/10.3390/ph16121653
Chicago/Turabian StyleSantos, Rodrigo Mancini, Camila Assis Tavares, Taináh Martins Resende Santos, Hassan Rasouli, and Teodorico Castro Ramalho. 2023. "MD Simulations to Calculate NMR Relaxation Parameters of Vanadium(IV) Complexes: A Promising Diagnostic Tool for Cancer and Alzheimer’s Disease" Pharmaceuticals 16, no. 12: 1653. https://doi.org/10.3390/ph16121653