Chemistry is the experimental and theoretical study of materials on their properties at both the macroscopic and microscopic levels. 818-61-1, Name is 2-Hydroxyethyl acrylate, molecular formula is C5H8O3. In an article, author is Dahmani, Rahma,once mentioned of 818-61-1, COA of Formula: C5H8O3.
Structural characterization and QSAR modeling of 1,2,4-triazole derivatives as alpha-glucosidase inhibitors
In order to identify potential new drugs that could be useful in preventing and treating diabetes, we benchmarked several exchange-correlation functionals and ab initio methods to accurately describe the structural, electronic and vibrational properties of 1,2,4-triazole (Tz) and 1,2,4-triazolone (TzO). This theoretical approach was employed to develop a QSAR model to correlate the quantum chemical descriptors of 1,2,4-triazolone derivatives with their antidiabetic activity. The best statistically significant correlations between the biological activity and the descriptors were generated after a multiple linear regression (MLR) analysis. A QSAR model was successfully developed and a good correlation between the experimental and predicted activity values was described.
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