A Computational Study of Cytotoxicity of Substituted Amides of Pyrazine- 2-carboxylic acids Using QSAR and DFT Based Molecular Surface Electrostatic Potential
| Author | Sharieh Hosseini | en |
| Author | Majid Monajjemi | en |
| Author | Elahe Rajaeian | en |
| Author | Mohammad Haghgu | en |
| Author | Aliakbar Salari | en |
| Author | Mohammad Reza Gholami | en |
| Issued Date | 2013-10-31 | en |
| Abstract | 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. | en |
| DOI | https://doi.org/10.22037/ijpr.2013.1330 | en |
| Keyword | QSAR | en |
| Keyword | Cytotoxicity | en |
| Keyword | Antifungal activity | en |
| Keyword | Molecular surface potential | en |
| Publisher | Brieflands | en |
| Title | A Computational Study of Cytotoxicity of Substituted Amides of Pyrazine- 2-carboxylic acids Using QSAR and DFT Based Molecular Surface Electrostatic Potential | en |
| Type | Original Article | en |
Files
Original bundle
1 - 1 of 1
Loading...
- Name:
- ijpr-12-745.pdf
- Size:
- 374.91 KB
- Format:
- Adobe Portable Document Format
- Description:
- Article/s PDF