| Autor: |
Sharieh, Hosseini, Majid, Monajjemi, Elahe, Rajaeian, Mohammad, Haghgu, Aliakbar, Salari, Mohammad Reza, Gholami |
| Rok vydání: |
2014 |
| Předmět: |
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| Zdroj: |
Iranian Journal of Pharmaceutical Research : IJPR |
| ISSN: |
1735-0328 |
| Popis: |
Pyrazine derivatives are important class of compounds with diverse biological and cytotoxic activities and clinical applications. In this study, B3 p 86 / 6 - 31 (+ +) G * was used to compute and map the molecular surface electrostatic potentials of a group of substituted amides of pyrazine-2-carboxylic acids to identify common features related to their subsequent cytotoxicities. Several statistical properties including potentials extrema (Vs ,min,Vs ,max), the average of positive electrostatic potential on the surface (Vs (+)), the average of V(r) over the surface (Vs) and the Lowest Unoccupied Molecular Orbital (LUMO) and system cytotoxicities were computed. Statistically, the most significant correlation is a five -parameter equation with correlation coefficient, R² values of 0.922 and R²adj = 0.879. The obtained models allowed us to reveal cytotoxic activity of substituted amides of Pyrazine2- carboxcylic acid. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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