Ligand-Based Virtual Screening, Molecular Docking, and Molecular Dynamic Simulations of New β-Estrogen Receptor Activators with Potential for Pharmacological Obesity Treatment
Abstract
:1. Introduction
2. Results
2.1. Analysis of ERβ-Ligand Complexes
2.2. MD Validation and Control Compounds Analysis
2.3. LBVS by Structure Similarity
2.4. LBVS by Substructure Similarity
2.5. Drugs Repositioning
2.6. MDS Analysis
2.7. ADMET Analysis
3. Discussion
4. Materials and Methods
4.1. Analysis of ERβ and Its Ligands
4.2. Preparation of ERβ Tridimensional Structure
4.3. MD Validation and Analysis of Control Compounds
4.4. Identification of New Potential ERβ Ligands
4.4.1. LBVS
4.4.2. Drug Repositioning
4.4.3. Interaction Fingerprint Analysis
4.4.4. Molecular Dynamics Simulations (MDS)
4.4.5. MDS Trajectories Analysis
4.4.6. Prediction of ADMET Properties
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
Sample Availability
References
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Complex | ΔEvdw | ΔEele | ΔGpolar | ΔGSA | ΔGb |
---|---|---|---|---|---|
ERβ-E | −41.24 ± 0.30 | −8.15 ± 0.52 | 21.09 ± 0.25 | −3.86 ± 0.02 | −32.17 ± 0.37 |
ERβ-SE | −35.77 ± 0.43 | −14.68 ± 0.26 | 26.87 ± 0.27 | −3.41 ± 0.02 | −27.01 ± 0.41 |
ERβ-GEN | −37.72 ± 0.35 | −14.43 ± 0.22 | 28.65 ± 0.18 | −3.49 ± 0.02 | −27.01 ± 0.30 |
ERβ-C1 | −34.08 ± 0.38 | −13.69 ± 0.18 | 27.02 ± 0.19 | −3.52 ± 0.02 | −24.27 ± 0.34 |
ERβ-C2 | −37.72 ± 0.25 | −4.33 ± 0.14 | 22.1 ± 0.19 | −3.38 ± 0.02 | −23.33 ± 0.30 |
ERβ-C3 | −44.71 ± 0.30 | −1.87 ± 0.18 | 17.94 ± 0.16 | −4.47 ± 0.02 | −33.11 ± 0.30 |
ERβ-C4 | −56.91 ± 0.28 | −3.54 ± 0.4 | 28.89 ± 0.41 | −4.92 ± 0.02 | −36.5 ± 0.34 |
ERβ-C5 | −38.96 ± 0.29 | −4.4 ± 0.14 | 24.4 ± 0.30 | −3.7 ± 0.02 | −22.65 ± 0.36 |
ERβ-C6 | −43.79 ± 0.27 | −1.61 ± 0.11 | 20.07 ± 0.44 | −4.17 ± 0.02 | −29.55 ± 0.51 |
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Méndez-Álvarez, D.; Torres-Rojas, M.F.; Lara-Ramirez, E.E.; Marchat, L.A.; Rivera, G. Ligand-Based Virtual Screening, Molecular Docking, and Molecular Dynamic Simulations of New β-Estrogen Receptor Activators with Potential for Pharmacological Obesity Treatment. Molecules 2023, 28, 4389. https://doi.org/10.3390/molecules28114389
Méndez-Álvarez D, Torres-Rojas MF, Lara-Ramirez EE, Marchat LA, Rivera G. Ligand-Based Virtual Screening, Molecular Docking, and Molecular Dynamic Simulations of New β-Estrogen Receptor Activators with Potential for Pharmacological Obesity Treatment. Molecules. 2023; 28(11):4389. https://doi.org/10.3390/molecules28114389
Chicago/Turabian StyleMéndez-Álvarez, Domingo, Maria F. Torres-Rojas, Edgar E. Lara-Ramirez, Laurence A. Marchat, and Gildardo Rivera. 2023. "Ligand-Based Virtual Screening, Molecular Docking, and Molecular Dynamic Simulations of New β-Estrogen Receptor Activators with Potential for Pharmacological Obesity Treatment" Molecules 28, no. 11: 4389. https://doi.org/10.3390/molecules28114389