Chemistry can be defined as the study of matter and the changes it undergoes. You¡¯ll sometimes hear it called the central science because it is the connection between physics and all the other sciences, starting with biology. 97148-39-5, Name is Ammonium (Z)-2-(furan-2-yl)-2-(methoxyimino)acetate, molecular formula is , belongs to benzofurans compound. In a document, author is Boudergua, S., Name: Ammonium (Z)-2-(furan-2-yl)-2-(methoxyimino)acetate.
QSAR Modeling and Drug-Likeness Screening for Antioxidant Activity of Benzofuran Derivatives
In order to explore the relationship between the antioxidant activity and structure of fifteen benzofuran derivatives, we carried out a QSAR study using multiple linear regression (MLR) and artificial neural network (ANN) methods. Six descriptors were used as input data (molar weight, surface area, octanol-water partition coefficient, hydration energy, highest occupied molecular orbital energy and lowest unoccupied molecular orbital energy). The electronic properties were derived at the B3LYP/6-31 G (d,p) level. Benchmarks on furan and benzofuran subunits and their comparison to the experiment showed that this level of theory is good enough. The output data correspond to the antioxidant activity as given by IC50. The predicted properties are in agreement with experimental values. Our study shows that 80% of studied molecules are in accordance with the Lipinski and Veber rules and reach the optimal lipophilicity indices. In addition, statistical analysis reveals that ANN technique with (6-2-1) architecture is more significant than MLR model. (C) 2019 Elsevier B.V. All rights reserved.
Sometimes chemists are able to propose two or more mechanisms that are consistent with the available data. If a proposed mechanism predicts the wrong experimental rate law, however, the mechanism must be incorrect.Welcome to check out more blogs about 97148-39-5, in my other articles. Name: Ammonium (Z)-2-(furan-2-yl)-2-(methoxyimino)acetate.
Reference:
Benzofuran – Wikipedia,
,Benzofuran | C8H6O – PubChem