TY - JOUR
T1 - QSTR Modeling to Find Relevant DFT Descriptors Related to the Toxicity of Carbamates
AU - Acosta-Jiménez, Emma H.
AU - Zárate-Hernández, Luis A.
AU - Camacho-Mendoza, Rosa L.
AU - González-Montiel, Simplicio
AU - Alvarado-Rodríguez, José G.
AU - Gómez-Castro, Carlos Z.
AU - Pescador-Rojas, Miriam
AU - Meneses-Viveros, Amilcar
AU - Cruz-Borbolla, Julián
N1 - Publisher Copyright:
© 2022 by the authors.
PY - 2022/9
Y1 - 2022/9
N2 - Compounds containing carbamate moieties and their derivatives can generate serious public health threats and environmental problems due their high potential toxicity. In this study, a quantitative structure–toxicity relationship (QSTR) model has been developed by using one hundred seventy-eight carbamate derivatives whose toxicities in rats (oral administration) have been evaluated. The QSRT model was rigorously validated by using either tested or untested compounds falling within the applicability domain of the model. A structure-based evaluation by docking from a series of carbamates with acetylcholinesterase (AChE) was carried out. The toxicity of carbamates was predicted using physicochemical, structural, and quantum molecular descriptors employing a DFT approach. A statistical treatment was developed; the QSRT model showed a determination coefficient (R2) and a leave-one-out coefficient (Q2LOO) of 0.6584 and 0.6289, respectively.
AB - Compounds containing carbamate moieties and their derivatives can generate serious public health threats and environmental problems due their high potential toxicity. In this study, a quantitative structure–toxicity relationship (QSTR) model has been developed by using one hundred seventy-eight carbamate derivatives whose toxicities in rats (oral administration) have been evaluated. The QSRT model was rigorously validated by using either tested or untested compounds falling within the applicability domain of the model. A structure-based evaluation by docking from a series of carbamates with acetylcholinesterase (AChE) was carried out. The toxicity of carbamates was predicted using physicochemical, structural, and quantum molecular descriptors employing a DFT approach. A statistical treatment was developed; the QSRT model showed a determination coefficient (R2) and a leave-one-out coefficient (Q2LOO) of 0.6584 and 0.6289, respectively.
KW - DFT
KW - QSTR
KW - acetylcholinesterase
KW - carbamates
KW - toxicity
UR - http://www.scopus.com/inward/record.url?scp=85137578101&partnerID=8YFLogxK
U2 - 10.3390/molecules27175530
DO - 10.3390/molecules27175530
M3 - Artículo
C2 - 36080298
AN - SCOPUS:85137578101
SN - 1420-3049
VL - 27
JO - Molecules
JF - Molecules
IS - 17
M1 - 5530
ER -
