A Dispersion Corrected DFT Investigation of the Inclusion Complexation of Dexamethasone with β-Cyclodextrin and Molecular Docking Study of Its Potential Activity against COVID-19
Abstract
:1. Introduction
2. Results and Discussion
2.1. DFT-D4 Calculations of Complexation Energies
2.2. Analysis of the Non-Covalent Intermolecular Interactions
2.3. Contribution of Intermolecular Hydrogen Bonds
2.4. AutoDock Docking Result Analysis
3. Computational Procedure
3.1. DFT Calculations
3.2. Molecular Docking Study Using AutoDock
4. 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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Inclusion Configurations | Mode A | Mode B |
---|---|---|
−10 | −101.30 | −100.70 |
−8 | −104.96 | −91.19 |
−6 | −94.04 | −134.17 |
−4 | −115.24 | −115.77 |
−2 | −162.29 | −142.11 |
0 | −161.26 | −174.67 |
2 | −137.76 | −147.21 |
4 | −153.71 | −107.88 |
6 | −179.50 | −164.56 |
8 | −175.09 | −137.95 |
10 | −175.42 | −116.61 |
Complex | Donor | Acceptor | H-bond (Å) | E(2) (kJ/mol) |
---|---|---|---|---|
Dex@β-CD | β-CD (Donor) | Dex (Acceptor) | ||
LP(2) O132 | BD*(1) O164–H176 | 1.80 | 63.39 | |
Dex (Donor) | β-CD (Acceptor) | |||
LP(3) F148 | BD*(1) O45–H59 | 2.03 | 10.67 | |
LP(1) O187 | BD*(1) O87–H101 | 1.79 | 19.87 | |
LP(2) O187 | BD*(1) O87–H101 | 1.79 | 37.66 | |
LP(1) O194 | BD*(1) O20–H27 | 1.90 | 19.41 | |
LP(2) O194 | BD*(1) O20–H27 | 1.90 | 12.30 |
BE a | KiC b | TIE c | FIE d | EE e | |
---|---|---|---|---|---|
AutoDock4 | AutoDock Vina | ||||
−29.97 | −32.19 | 5.59 | −36.20 | −3.55 | −0.59 |
Amino Acids Involved in the Interactions (Interaction Site) | Distances (Å) | |
---|---|---|
6LU7@Dex | Gln189(A), Glu166(A), Cys145(A), Ser144(A), Gly143(A), Met165(A), His172(A), His163(A), and Leu141(A). | Lig−Glu166(A) (1.77, 3.08) Lig−Gln189(A) (1.80) Lig−Cys145(A) (2.91, 2.91) Lig−Ser144(A) (2.33) Lig−Gly143(A) (2.70) Lig−Met165(A) (3.36) Lig−His172(A) (5.38) Lig−His163(A) (4.40) Lig−Leu141(A) (2.55) |
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Belhocine, Y.; Rahali, S.; Allal, H.; Assaba, I.M.; Ghoniem, M.G.; Ali, F.A.M. A Dispersion Corrected DFT Investigation of the Inclusion Complexation of Dexamethasone with β-Cyclodextrin and Molecular Docking Study of Its Potential Activity against COVID-19. Molecules 2021, 26, 7622. https://doi.org/10.3390/molecules26247622
Belhocine Y, Rahali S, Allal H, Assaba IM, Ghoniem MG, Ali FAM. A Dispersion Corrected DFT Investigation of the Inclusion Complexation of Dexamethasone with β-Cyclodextrin and Molecular Docking Study of Its Potential Activity against COVID-19. Molecules. 2021; 26(24):7622. https://doi.org/10.3390/molecules26247622
Chicago/Turabian StyleBelhocine, Youghourta, Seyfeddine Rahali, Hamza Allal, Ibtissem Meriem Assaba, Monira Galal Ghoniem, and Fatima Adam Mohamed Ali. 2021. "A Dispersion Corrected DFT Investigation of the Inclusion Complexation of Dexamethasone with β-Cyclodextrin and Molecular Docking Study of Its Potential Activity against COVID-19" Molecules 26, no. 24: 7622. https://doi.org/10.3390/molecules26247622