In Silico and In Vivo Studies of β-Sitosterol Nanoparticles as a Potential Therapy for Isoprenaline-Induced Cognitive Impairment in Myocardial Infarction, Targeting Myeloperoxidase
Abstract
:1. Introduction
2. Results
2.1. Molecular Docking
2.2. Molecular Dynamics
2.2.1. Root Mean Square Deviation (RMSD)
2.2.2. Root Mean Square Fluctuation (RMSF)
2.2.3. Radius of Gyration (Rg)
2.2.4. Solvent Accessible Surface Area (SASA)
2.2.5. Interhydrogen Bonds
2.2.6. MM-PBSA
2.3. Characterization of BETNs
2.4. Effect of BETNs on ECG in ISO-Treated Rats
2.5. Effect of BETNs on Cardiac Parameters and Lipid Profiles in ISO-Treated Rats
2.6. Effect of BETNs on Cognitive Function
2.6.1. MWM Test
2.6.2. Pole Climb Test
2.7. Effects of BETNs on Hippocampal and Cardiac Biochemical Parameters in ISO-Treated Rats
2.8. Histopathological Studies
3. Discussion
4. Materials and Methods
4.1. Materials
4.2. In Silico Studies
4.2.1. Molecular Docking
4.2.2. Molecular Dynamics
4.3. Preparation of BETNs
4.4. Animals
4.5. Experimental Procedure
4.6. Lipid Profile Analysis
4.7. Electrocardiogram Analysis
4.8. Estimation of Tissue Parameters
4.9. Histological Studies
4.10. Statistical Methods
5. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Ligands | Protein | Binding Affinity, ΔG (Kcal/mol) | Amino Acids Involved and Distance (Å) | ||
---|---|---|---|---|---|
Hydrogen Bond Interactions | Hydrophobic Interactions | Electrostatic Interactions | |||
BET | MPO (PDB: 4C1M) | −7.1 | GLN A:91 (4.39) | PHE A:147 (6.32), ARG A:239 (4.83), PHE A:407 (6.19, 6.41) | - |
CCl | −7.7 | HIS A:91 (5.35), GLU A:242 (4.85), HIS A:336 (4.46) | ARG A:239 (4.30), VAL A:410 (5.13), PHE A:407 (5.44), MET A:411 (5.87), PRO A:220 (6.18 7.38), PHE A:366 (5.13, 6.21) | GLU A:242 (4.63) |
System | Van der Waal Energy | Electrostatic Energy | Polar Solvation Energy | Binding Energy |
---|---|---|---|---|
CCL | −112.771 ± 23.244 kJ/mol | −146.272 ± 27.497 kJ/mol | 253.003 ± 70.776 kJ/mol | −22.793 ± 30.727 kJ/mol |
BET | −180.276 ± 9.119 kJ/mol | 1.010 ± 5.273 kJ/mol | 61.251 ± 15.562 kJ/mol | −140.699 ± 13.108 kJ/mol |
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Tallapalli, P.S.; Reddy, Y.D.; Yaraguppi, D.A.; Matangi, S.P.; Challa, R.R.; Vallamkonda, B.; Ahmad, S.F.; Al-Mazroua, H.A.; Rudrapal, M.; Dintakurthi Sree Naga Bala Krishna, P.; et al. In Silico and In Vivo Studies of β-Sitosterol Nanoparticles as a Potential Therapy for Isoprenaline-Induced Cognitive Impairment in Myocardial Infarction, Targeting Myeloperoxidase. Pharmaceuticals 2024, 17, 1093. https://doi.org/10.3390/ph17081093
Tallapalli PS, Reddy YD, Yaraguppi DA, Matangi SP, Challa RR, Vallamkonda B, Ahmad SF, Al-Mazroua HA, Rudrapal M, Dintakurthi Sree Naga Bala Krishna P, et al. In Silico and In Vivo Studies of β-Sitosterol Nanoparticles as a Potential Therapy for Isoprenaline-Induced Cognitive Impairment in Myocardial Infarction, Targeting Myeloperoxidase. Pharmaceuticals. 2024; 17(8):1093. https://doi.org/10.3390/ph17081093
Chicago/Turabian StyleTallapalli, Partha Saradhi, Yennam Dastagiri Reddy, Deepak A. Yaraguppi, Surya Prabha Matangi, Ranadheer Reddy Challa, Bhaskar Vallamkonda, Sheikh F. Ahmad, Haneen A. Al-Mazroua, Mithun Rudrapal, Prasanth Dintakurthi Sree Naga Bala Krishna, and et al. 2024. "In Silico and In Vivo Studies of β-Sitosterol Nanoparticles as a Potential Therapy for Isoprenaline-Induced Cognitive Impairment in Myocardial Infarction, Targeting Myeloperoxidase" Pharmaceuticals 17, no. 8: 1093. https://doi.org/10.3390/ph17081093