QSTR Modeling to Find Relevant DFT Descriptors Related to the Toxicity of Carbamates
Abstract
:1. Introduction
2. Results and Discussion
2.1. Structure and Optimization
2.2. Electronic Analysis and DFT Descriptors of Carbamates
2.3. QSTR Modeling
2.4. Binding of Carbamate Compounds to the Catalytic Site of AChE
3. Materials and Methods
3.1. Data Collection and Electronic Descriptors
3.2. Dragon Molecular Descriptors
3.3. QSTR Model Building and Validation
3.4. Molecular Docking Calculations
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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ID | Set | log(1/C) | EA | qC | LOC | SpPosA_RG | H4m | nCt | nROCON | B05[C-N] | B05[N-O] | DLS_05 |
---|---|---|---|---|---|---|---|---|---|---|---|---|
0000126523 | Test | −0.29657 | −8.643 | 0.1862 | 1.528 | 0.438 | 0.091 | 1 | 1 | 1 | 0 | 1 |
0000886748 | Training | −0.48124 | −7.7613 | 0.1931 | 2.25 | 0.424 | 0.26 | 0 | 1 | 1 | 1 | 1 |
0001967164 | Training | −1.02699 | −7.9976 | 0.198 | 2.071 | 0.415 | 0.257 | 0 | 0 | 1 | 0 | 0.5 |
0002655143 | Training | −0.13579 | −7.9584 | 0.1875 | 1.662 | 0.43 | 0.06 | 0 | 0 | 1 | 0 | 1 |
0003942710 | Training | −0.38243 | −7.8397 | 0.1869 | 1.697 | 0.432 | 0.093 | 1 | 0 | 1 | 0 | 1 |
0006988201 | Training | 0.33382 | −7.938 | 0.189 | 1.403 | 0.425 | 0.112 | 0 | 0 | 1 | 0 | 1 |
0013887597 | Test | −0.72691 | −7.4242 | 0.1839 | 1.977 | 0.433 | 0.335 | 0 | 1 | 1 | 1 | 1 |
0016655826 | Training | 1.11994 | −7.6752 | 0.186 | 1.481 | 0.431 | 0.107 | 1 | 0 | 1 | 1 | 1 |
0018659455 | Training | 0.57246 | −7.084 | 0.1917 | 1.656 | 0.431 | 0.169 | 1 | 0 | 1 | 1 | 1 |
0028559004 | Training | −0.88027 | −7.7277 | 0.1988 | 2.473 | 0.429 | 0.371 | 0 | 0 | 1 | 0 | 0.5 |
0053380237 | Training | −0.2937 | −7.8825 | 0.1937 | 1.849 | 0.417 | 0.138 | 0 | 0 | 1 | 0 | 0.5 |
Variable | Type | Coeff. | Std. Coeff. | Co. Int. |
---|---|---|---|---|
EA | G | 0.3231 | 0.2267 | 0.2055 |
qC | L | −34.0837 | −0.1732 | 23.1746 |
LOC | S | −0.6319 | −0.2946 | 0.2317 |
SpPosA_RG | S | −22.6053 | −0.2935 | 8.3602 |
H4m | S | −1.5012 | −0.3124 | 0.6143 |
nCt | S | 0.2275 | 0.1312 | 0.1733 |
nROCON | S | −0.6919 | −0.3527 | 0.2705 |
B05[C-N] | S | 0.6524 | 0.1764 | 0.374 |
B05[N-O] | S | 0.3996 | 0.2365 | 0.1956 |
DLS5 | S | 0.6244 | 0.2671 | 0.2492 |
Intercept | - | 18.7033 | - | 6.3069 |
EA | qC | LOC | SpPosA_RG | H4m | nCt | nROCON | B05[C-N] | B05[N-O] | DLS_05 | |
---|---|---|---|---|---|---|---|---|---|---|
EA | 1.00 | |||||||||
qC | 0.12 | 1.00 | ||||||||
LOC | −0.31 | 0.17 | 1.00 | |||||||
SpPosA_RG | −0.09 | −0.32 | 0.05 | 1.00 | ||||||
H4m | 0.44 | 0.09 | −0.22 | −0.16 | 1.00 | |||||
nCt | −0.08 | −0.09 | −0.05 | 0.19 | 0.02 | 1.00 | ||||
nROCON | −0.37 | −0.45 | 0.14 | 0.25 | 0.19 | 0.08 | 1.00 | |||
B05[C-N] | 0.32 | −0.07 | −0.05 | 0.00 | 0.14 | 0.12 | −0.12 | 1.00 | ||
B05[N-O] | 0.43 | −0.13 | −0.16 | 0.01 | 0.43 | −0.07 | 0.16 | 0.03 | 1.00 | |
DLS_05 | 0.07 | −0.25 | 0.05 | 0.33 | −0.04 | 0.24 | 0.14 | 0.14 | 0.03 | 1.00 |
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Acosta-Jiménez, E.H.; Zárate-Hernández, L.A.; Camacho-Mendoza, R.L.; González-Montiel, S.; Alvarado-Rodríguez, J.G.; Gómez-Castro, C.Z.; Pescador-Rojas, M.; Meneses-Viveros, A.; Cruz-Borbolla, J. QSTR Modeling to Find Relevant DFT Descriptors Related to the Toxicity of Carbamates. Molecules 2022, 27, 5530. https://doi.org/10.3390/molecules27175530
Acosta-Jiménez EH, Zárate-Hernández LA, Camacho-Mendoza RL, González-Montiel S, Alvarado-Rodríguez JG, Gómez-Castro CZ, Pescador-Rojas M, Meneses-Viveros A, Cruz-Borbolla J. QSTR Modeling to Find Relevant DFT Descriptors Related to the Toxicity of Carbamates. Molecules. 2022; 27(17):5530. https://doi.org/10.3390/molecules27175530
Chicago/Turabian StyleAcosta-Jiménez, Emma H., Luis A. Zárate-Hernández, Rosa L. Camacho-Mendoza, Simplicio González-Montiel, José G. Alvarado-Rodríguez, Carlos Z. Gómez-Castro, Miriam Pescador-Rojas, Amilcar Meneses-Viveros, and Julián Cruz-Borbolla. 2022. "QSTR Modeling to Find Relevant DFT Descriptors Related to the Toxicity of Carbamates" Molecules 27, no. 17: 5530. https://doi.org/10.3390/molecules27175530