Three-Dimensional Quantitative Structure–Activity Relationship Study of Transient Receptor Potential Vanilloid 1 Channel Antagonists Reveals Potential for Drug Design Purposes
Abstract
:1. Introduction
2. Results
3. Discussion
4. Materials and Methods
4.1. Pharmacophore Modeling
4.2. Three-Dimensional-QSAR Model Generation and Validation
4.3. Molecular Docking
4.4. BBB Permeability Prediction
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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Compounds | R1 | R2 | A | X |
---|---|---|---|---|
8a | phenyl | 4-pyrimidinyl | S | N |
8b | phenyl | 4-(2-Cl-pyrimidinyl) | S | N |
9a | phenyl | 4-pyrimidinyl | N | S |
9b | phenyl | phenyl | N | O |
10a | p-F-phenyl | 4-pyridinyl | S | N |
10b | p-F-phenyl | 2-thiophenyl | S | N |
11a | m-F-phenyl | 5-imidazolyl | S | N |
11b | m-F-phenyl | 2,4-dihydroxy-phenyl | S | N |
12a | m-Me-phenyl | m-iPr-phenyl | S | N |
12b | 3-F-4-Me-phenyl | m-iPr-phenyl | S | N |
12c | phenyl | 5-(3-iPr-pyridinyl) | S | N |
12d | phenyl | 4-(2-iPr-pyridinyl) | S | N |
12e | 3-(1,2,5-triMe-pyrrolyl | m-iPr-phenyl | S | N |
12f | 3-(2,5-diMe-thiophenyl) | m-iPr-phenyl | S | N |
12g | 3-thiophenyl | m-iPr-phenyl | S | N |
12h | 2,2′-diMe-phenyl | m-iPr-phenyl | S | N |
12i | m-F-phenyl | 2-OMe-4-hydroxy-phenyl | S | N |
12j | m-F-phenyl | 1-naphtalyl | S | N |
12k | m-F-phenyl | 2,3-diMe-phenyl | S | N |
12l | m-F-phenyl | 2,3-diMe-4-hydroxy-phenyl | S | N |
13a | phenyl | 4-(2-pyridonyl) | S | N |
13b | phenyl | 3-(2-pyridonyl) | S | N |
13c | m-F-phenyl | 3-(2-pyridonyl) | S | N |
13d | 4-(2-pyridonyl) | m-iPr-phenyl | S | N |
13e | 5-(2-pyridonyl) | m-iPr-phenyl | S | N |
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Gianibbi, B.; Visibelli, A.; Spinsanti, G.; Spiga, O. Three-Dimensional Quantitative Structure–Activity Relationship Study of Transient Receptor Potential Vanilloid 1 Channel Antagonists Reveals Potential for Drug Design Purposes. Int. J. Mol. Sci. 2024, 25, 7951. https://doi.org/10.3390/ijms25147951
Gianibbi B, Visibelli A, Spinsanti G, Spiga O. Three-Dimensional Quantitative Structure–Activity Relationship Study of Transient Receptor Potential Vanilloid 1 Channel Antagonists Reveals Potential for Drug Design Purposes. International Journal of Molecular Sciences. 2024; 25(14):7951. https://doi.org/10.3390/ijms25147951
Chicago/Turabian StyleGianibbi, Beatrice, Anna Visibelli, Giacomo Spinsanti, and Ottavia Spiga. 2024. "Three-Dimensional Quantitative Structure–Activity Relationship Study of Transient Receptor Potential Vanilloid 1 Channel Antagonists Reveals Potential for Drug Design Purposes" International Journal of Molecular Sciences 25, no. 14: 7951. https://doi.org/10.3390/ijms25147951