We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
A Computational Study of Cytotoxicity of Substituted Amides of Pyrazine-2-carboxylic acids Using QSAR and DFT Based Molecular Surface Electrostatic Potential.
- Authors
Hosseini, Sharieh; Monajjemi, Majid; Rajaeian, Elahe; Haghgu, Mohammad; Salari, Aliakbar; Gholami, Mohammad Reza
- Abstract
Pyrazine derivatives are important class of compounds with diverse biological and ytotoxic 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 signiicant correlation is a ive -parameter equation with correlation coeficient, R² values of 0.922 and R²adj = 0.879. The adj obtained models allowed us to reveal cytotoxic activity of substituted amides of Pyrazine2-carboxcylic acid.
- Subjects
PYRAZINE derivatives; AMIDES; HETEROCYCLIC compound derivatives; CARBOXYLIC acids; ELECTROSTATICS
- Publication
Iranian Journal of Pharmaceutical Research, 2013, Vol 12, Issue 4, p745
- ISSN
1735-0328
- Publication type
Article