In Silico Insights towards the Identification of NLRP3 Druggable Hot Spots
Abstract
:1. Introduction
2. Results and Discussion
2.1. Homology Modeling
2.2. Binding Site Detection
2.3. Molecular Docking and Induced-Fit Docking
2.4. Molecular Dynamics
3. Materials and Methods
3.1. Homology Modeling
3.2. Binding Site Detection
3.2.1. FTMAP Parameters Description
3.2.2. Sitemap
3.2.3. Fpocket
3.3. Ligand Preparation
3.4. Molecular Docking and Induced-Fit Docking
3.4.1. Molecular Docking
3.4.2. Induced-Fit Docking
3.4.3. MM-GBSA
3.5. Molecular Dynamics
4. Conclusions
Author Contributions
Funding
Conflicts of Interest
Abbreviations
IFD | Induced-fit Docking |
MD | Molecular dynamic simulation |
NLRP3 | NOD-like receptor family, pyrin domain-containing protein 3 |
vdW DFT | van der Waals Density Functional Theory |
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PROTEIN | Docking Score (Kcal/mol) | MM-GBSA (Kcal/mol) |
---|---|---|
NLRP3 model | −8.85 | −41.58 |
NLRC4 (pdbid:4KXF) | −4.01 | −28.62 |
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Mekni, N.; De Rosa, M.; Cipollina, C.; Gulotta, M.R.; De Simone, G.; Lombino, J.; Padova, A.; Perricone, U. In Silico Insights towards the Identification of NLRP3 Druggable Hot Spots. Int. J. Mol. Sci. 2019, 20, 4974. https://0-doi-org.brum.beds.ac.uk/10.3390/ijms20204974
Mekni N, De Rosa M, Cipollina C, Gulotta MR, De Simone G, Lombino J, Padova A, Perricone U. In Silico Insights towards the Identification of NLRP3 Druggable Hot Spots. International Journal of Molecular Sciences. 2019; 20(20):4974. https://0-doi-org.brum.beds.ac.uk/10.3390/ijms20204974
Chicago/Turabian StyleMekni, Nedra, Maria De Rosa, Chiara Cipollina, Maria Rita Gulotta, Giada De Simone, Jessica Lombino, Alessandro Padova, and Ugo Perricone. 2019. "In Silico Insights towards the Identification of NLRP3 Druggable Hot Spots" International Journal of Molecular Sciences 20, no. 20: 4974. https://0-doi-org.brum.beds.ac.uk/10.3390/ijms20204974