Rational Design, Synthesis, and In-Silico Evaluation of Homologous Local Anesthetic Compounds as TASK-1 Channel Blockers †
Abstract
:1. Introduction
2. Methods
2.1. LAs Peers Design Phase
2.2. Synthesis Phase
2.3. In Silico Evaluation Phase
3. Results and Discussion
4. Conclusions
Acknowledgments
References
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Compound | IFD Score | Pose | Interactions | Total Interactions | Total EIS |
---|---|---|---|---|---|
6_prot | −1052.16 | 7 | A93, B93, B114, A118, B118, A126, A171, A194, A198, B198, A199, B199, A235, A236, A238, A239 | 16 | 91.85 |
6_neut | −1051.13 | 5 | A93, B93, B111, B114, A118, B118, A126, A171, A194, A198, A199, B199, A235, A236, A238, A239 | 16 | 90.45 |
9_neut | −1052.34 | 8 | A93, B93, B114, A118, B118, A126, A194, A198, A199, B199, A235, A236, A238, A239 | 14 | 85.42 |
8_neut | −1050.38 | 9 | A93, B93, B111, B114, B118, A194, A198, A199, B199, A235, A236, A238, A239 | 13 | 82.14 |
5_prot | −1048.26 | 9 | A93, B93, B114, B118, A194, A198, A199, B199, A235, A236, A238, A239 | 12 | 80.17 |
1_prot | −1051.92 | 3 | A93, B93, B114, A118, B118, A126, A171, A194, A198, A199, A235, A236, A238, A239 | 14 | 78.26 |
3_prot | −1049.29 | 7 | A93, B93, B114, A118, B118, A126, A171, A194, A198, A199, A235, A236, A238, A239 | 14 | 78.26 |
4_neut | −1051.27 | 1 | A93, B93, B114, B118, A171, A194, A198, A199, A235, A236, A238, A239 | 12 | 73.01 |
3_neut | −1046.00 | 8 | A93, B93, B114, B118, A126, A194, A198, A199, A235, A236, A238, A239 | 12 | 72.98 |
5_neut | −1050.12 | 7 | A93, B93, B114, B118, A126, A194, A198, A199, A235, A236, A238, A239 | 12 | 72.98 |
7_prot | −1052.30 | 2 | B93, B114, B118, A171, A194, A198, A199, A234, A235, A236, A238, A239 | 12 | 70.60 |
2_neut | −1049.67 | 10 | A93, B93, B114, B118, A194, A198, A199, A235, A236, A238, A239 | 11 | 69.94 |
9_prot | −1053.36 | 6 | A93, B93, B114, B118, A194, A198, A199, A235, A236, A238, A239 | 11 | 69.94 |
Bupivacaine | −1051.66 | 1 | B93, B114, B118, A171, A194, A198, B198, A235, A236, A238, A239 | 11 | 62.78 |
2_prot | −1050.13 | 9 | B93, B114, B118, A194, A198, A199, A235, A236, A238, A239 | 10 | 59.71 |
8_prot | −1051.78 | 4 | B93, B111, B114, B118, A171, A194, A198, A199, A235, A238, A239 | 11 | 59.57 |
4_prot | −1050.99 | 1 | B93, B114, B118, A171, A194, A198, A199, A235, A238, A239 | 10 | 57.61 |
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Camargo-Ayala, L.; Prent-Peñaloza, L.; Bedoya, M.; Gutiérrez, M.; González, W. Rational Design, Synthesis, and In-Silico Evaluation of Homologous Local Anesthetic Compounds as TASK-1 Channel Blockers. Chem. Proc. 2021, 3, 67. https://doi.org/10.3390/ecsoc-24-08416
Camargo-Ayala L, Prent-Peñaloza L, Bedoya M, Gutiérrez M, González W. Rational Design, Synthesis, and In-Silico Evaluation of Homologous Local Anesthetic Compounds as TASK-1 Channel Blockers. Chemistry Proceedings. 2021; 3(1):67. https://doi.org/10.3390/ecsoc-24-08416
Chicago/Turabian StyleCamargo-Ayala, Lorena, Luis Prent-Peñaloza, Mauricio Bedoya, Margarita Gutiérrez, and Wendy González. 2021. "Rational Design, Synthesis, and In-Silico Evaluation of Homologous Local Anesthetic Compounds as TASK-1 Channel Blockers" Chemistry Proceedings 3, no. 1: 67. https://doi.org/10.3390/ecsoc-24-08416