Virtual Screening of Small Molecular Inhibitors against DprE1
Abstract
:1. Introduction
2. Results and Discussion
3. Materials and Methods
3.1. Preparation for Virtual Screening
3.2. First Round of Screening Based on Oprea’s Lead-Likeness Criteria
3.3. Second Round of Screening Based on Pharmacophore Models
3.4. Third Round of Screening Based on Docking
3.5. ADMET Prediction
4. Conclusions
Supplementary Materials
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Sample Availability: Samples of the compounds are not available from the authors. |
Compounds | BBB Level a | Absorption Level b | Solubility Level c | Hepatotoxicity d | CYP2D6 e | PPB Level f | AlogP98 | PSA 2D |
---|---|---|---|---|---|---|---|---|
ZINC04497363 | 3 | 0 | 2 | 0 | 0 | 2 | 2.506 | 83.12 |
ZINC04497364 | 3 | 0 | 2 | 0 | 0 | 2 | 2.506 | 83.12 |
ZINC04724734 | 2 | 0 | 2 | 1 | 1 | 1 | 4.478 | 81.485 |
ZINC05196271 | 2 | 0 | 2 | 1 | 0 | 2 | 3.253 | 82.903 |
ZINC08614786 | 2 | 0 | 2 | 1 | 0 | 2 | 3.167 | 73.348 |
ZINC09502318 | 3 | 0 | 2 | 0 | 0 | 2 | 3.16 | 88.19 |
ZINC09743860 | 2 | 0 | 2 | 1 | 0 | 1 | 4.382 | 82.052 |
ZINC09833455 | 1 | 0 | 2 | 0 | 0 | 2 | 4.395 | 68.065 |
ZINC12249931 | 4 | 0 | 2 | 1 | 0 | 0 | 3.602 | 101.082 |
ZINC15858572 | 3 | 0 | 2 | 1 | 0 | 0 | 3.056 | 85.365 |
ZINC15865571 | 2 | 0 | 2 | 1 | 0 | 2 | 3.597 | 79.947 |
ZINC17149731 | 2 | 0 | 2 | 0 | 0 | 1 | 3.65 | 68.065 |
ZINC21100102 | 3 | 0 | 3 | 1 | 0 | 2 | 2.624 | 79.947 |
ZINC21100117 | 3 | 0 | 3 | 1 | 0 | 2 | 2.83 | 79.947 |
ZINC21884825 | 3 | 0 | 3 | 0 | 0 | 2 | 2.444 | 103.141 |
ZINC21884833 | 2 | 0 | 2 | 0 | 0 | 2 | 3.797 | 64.659 |
ZINC23333900 | 1 | 0 | 1 | 1 | 0 | 2 | 5.261 | 62.856 |
ZINC32996629 | 1 | 0 | 2 | 0 | 0 | 2 | 4.462 | 64.659 |
ZINC33123019 | 4 | 0 | 2 | 0 | 0 | 0 | 3.071 | 111.432 |
ZINC33257862 | 2 | 0 | 2 | 0 | 0 | 2 | 3.517 | 64.659 |
ZINC35480955 | 1 | 0 | 2 | 0 | 0 | 1 | 4.912 | 55.985 |
ZINC35511826 | 1 | 0 | 2 | 0 | 0 | 1 | 4.696 | 55.985 |
ZINC36159960 | 2 | 0 | 2 | 0 | 0 | 0 | 2.541 | 61.959 |
ZINC36159963 | 2 | 0 | 2 | 0 | 0 | 0 | 2.541 | 61.959 |
ZINC49421663 | 4 | 0 | 2 | 0 | 0 | 2 | 2.389 | 111.364 |
ZINC49421722 | 3 | 0 | 2 | 1 | 0 | 2 | 2.632 | 96.689 |
ZINC49421723 | 3 | 0 | 2 | 1 | 0 | 2 | 2.632 | 96.689 |
ZINC64873003 | 1 | 0 | 2 | 0 | 0 | 2 | 5.154 | 55.985 |
ZINC64890370 | 4 | 0 | 3 | 1 | 0 | 2 | 1.843 | 114.464 |
ZINC65318827 | 3 | 0 | 3 | 0 | 0 | 0 | 2.399 | 93.683 |
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Zhang, G.; Guo, S.; Cui, H.; Qi, J. Virtual Screening of Small Molecular Inhibitors against DprE1. Molecules 2018, 23, 524. https://doi.org/10.3390/molecules23030524
Zhang G, Guo S, Cui H, Qi J. Virtual Screening of Small Molecular Inhibitors against DprE1. Molecules. 2018; 23(3):524. https://doi.org/10.3390/molecules23030524
Chicago/Turabian StyleZhang, Gang, Song Guo, Huaqing Cui, and Jianguo Qi. 2018. "Virtual Screening of Small Molecular Inhibitors against DprE1" Molecules 23, no. 3: 524. https://doi.org/10.3390/molecules23030524