title: A Computational Study of Cytotoxicity of Substituted Amides of Pyrazine- 2-carboxylic acids Using QSAR and DFT Based Molecular Surface Electrostatic Potential.
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.
authors: Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran.
authors: Sharieh
authors: S
authors: Hosseini
authors: Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran.
authors: Majid
authors: M
authors: Monajjemi
authors: Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran.
authors: Elahe
authors: E
authors: Rajaeian
authors: Department of Chemistry, Payame Noor University, Iran.
authors: Mohammad
authors: M
authors: Haghgu
authors: Department of Chemistry, Shahre Rey Branch, Islamic Azad University,Tehran, Iran.
authors: Aliakbar
authors: A
authors: Salari
authors: Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran.
authors: Mohammad Reza
authors: MR
authors: Gholami
keywords: Antifungal activity; Cytotoxicity; Molecular surface potential; QSAR