Principal Component Analysis (PCA) of Molecular Descriptors for Improving Permeation through the Blood–Brain Barrier of Quercetin Analogues
Abstract
:1. Introduction
2. Results
2.1. Molecular Docking of Quercetin and Its Analogues against IPMK
2.2. In Silico Prediction of CNS Distribution
2.3. Principal Component Analysis (PCA)
3. Discussion
4. Methods and Materials
4.1. Protein and Ligand Preparation
4.2. Molecular Docking Analysis
4.3. In Silico Prediction of CNS Distribution
4.4. Principal Component Analysis (PCA)
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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No. | Compound | MolDock Score 1 [kcal/mol] | LOGP nOct 2 | LOGP cHex 2 | P-gp Substrate 3 | P-gp Inhibitor 3 | LgBB 2 | BBB Permeant 4 |
---|---|---|---|---|---|---|---|---|
1 | ZINC03869685 | −82.233 | 2.078 | −5.609 | No | No | −2.955 | No |
2 | ZINC03874317 | −82.088 | 1.815 | −7.256 | No | No | −3.224 | No |
3 | ZINC05784821 | −80.472 | 1.942 | −5.924 | No | No | −3.200 | No |
4 | ZINC04098600 | −80.627 | 2.255 | −5.273 | No | No | −2.865 | No |
5 | ZINC06520226 | −78.471 | 2.669 | −4.283 | No | No | −2.822 | No |
6 | ZINC14436449 | −81.632 | 1.783 | −6.806 | No | No | −3.311 | No |
7 | ZINC06484604 | −86.261 | 2.275 | −4.212 | No | No | −2.707 | No |
8 | ZINC00039111 | −86.966 | 2.518 | −3.626 | No | No | −2.552 | No |
9 | ZINC06525297 | −82.619 | 1.873 | −5.635 | No | No | −3.163 | No |
10 | ZINC03869768 | −81.960 | 2.238 | −5.530 | No | No | −2.745 | No |
11 | ZINC00517261 | −86.485 | 2.275 | −4.212 | No | No | −2.847 | No |
12 | ZINC03875620 | −80.734 | 2.570 | −2.354 | No | No | −2.615 | No |
13 | ZINC00057845 | −87.179 | 2.692 | −3.660 | No | No | −2.074 | No |
14 | ZINC04731234 | −76.973 | 2.600 | −3.994 | No | No | −2.837 | No |
15 | ZINC01645590 | −83.643 | 2.767 | −0.957 | No | No | −2.235 | No |
16 | ZINC06018683 | −88.909 | 2.472 | −2.815 | No | No | −2.522 | No |
17 | ZINC00120273 | −78.290 | 2.670 | −2.890 | No | No | −1.924 | No |
18 | ZINC05998785 | −75.133 | 2.275 | −4.212 | No | No | −2.822 | No |
19 | ZINC06483609 | −88.006 | 2.209 | −4.462 | No | No | −3.034 | No |
20 | ZINC06483700 | −90.616 | 2.337 | −2.776 | No | No | −2.667 | No |
21 | ZINC06403375 | −85.664 | 2.767 | −0.957 | No | No | −2.505 | No |
22 | ZINC00039321 | −74.655 | 2.936 | −0.873 | No | No | −1.773 | No |
23 | ZINC03881558 | −85.134 | 1.919 | −6.491 | No | No | −3.099 | No |
24 | ZINC06411540 | −85.910 | 2.730 | −2.275 | No | No | −2.333 | No |
25 | ZINC00057752 | −72.415 | 2.642 | −2.664 | No | No | −1.973 | No |
26 | ZINC06536276 | −82.025 | 2.033 | −5.556 | No | No | −2.964 | No |
27 | ZINC05998596 | −82.584 | 2.249 | −5.092 | Yes | No | −1.525 | No |
28 | ZINC00008662 | −82.625 | 2.518 | −3.626 | No | No | −2.400 | No |
29 | ZINC02146994 | −89.938 | 2.777 | −0.793 | No | No | −2.267 | No |
30 | ZINC05732763 | −91.827 | 2.715 | −2.229 | No | No | −2.513 | No |
31 | ZINC48057104 | −81.994 | 2.199 | −4.587 | No | No | −2.683 | No |
32 | ZINC05733650 | −75.462 | 2.464 | −1.444 | No | No | −2.376 | No |
33 | ZINC05640267 | −87.012 | 2.446 | −3.695 | Yes | No | −1.263 | No |
34 | ZINC14644239 | −84.261 | 2.003 | −5.232 | No | No | −2.699 | No |
35 | ZINC06095498 | −82.714 | 2.337 | −3.738 | No | No | −2.375 | No |
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Pavlović, N.; Milošević Sopta, N.; Mitrović, D.; Zaklan, D.; Tomas Petrović, A.; Stilinović, N.; Vukmirović, S. Principal Component Analysis (PCA) of Molecular Descriptors for Improving Permeation through the Blood–Brain Barrier of Quercetin Analogues. Int. J. Mol. Sci. 2024, 25, 192. https://doi.org/10.3390/ijms25010192
Pavlović N, Milošević Sopta N, Mitrović D, Zaklan D, Tomas Petrović A, Stilinović N, Vukmirović S. Principal Component Analysis (PCA) of Molecular Descriptors for Improving Permeation through the Blood–Brain Barrier of Quercetin Analogues. International Journal of Molecular Sciences. 2024; 25(1):192. https://doi.org/10.3390/ijms25010192
Chicago/Turabian StylePavlović, Nebojša, Nastasija Milošević Sopta, Darko Mitrović, Dragana Zaklan, Ana Tomas Petrović, Nebojša Stilinović, and Saša Vukmirović. 2024. "Principal Component Analysis (PCA) of Molecular Descriptors for Improving Permeation through the Blood–Brain Barrier of Quercetin Analogues" International Journal of Molecular Sciences 25, no. 1: 192. https://doi.org/10.3390/ijms25010192