Hosseini Sharieh, Monajjemi Majid, Rajaeian Elahe, Haghgu Mohammad, Salari Aliakbar, Gholami Mohammad Reza
Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran.
Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran.
Iran J Pharm Res. 2013 Fall;12(4):745-50.
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.
吡嗪衍生物是一类重要的化合物，具有多种生物活性、细胞毒性活性及临床应用。在本研究中，采用B3 p 86 / 6 - 31(++)G*计算并绘制了一组吡嗪-2-羧酸取代酰胺的分子表面静电势，以确定与其后续细胞毒性相关的共同特征。计算了几个统计性质，包括电势极值（Vs,min，Vs,max）、表面正静电势的平均值（Vs(+)）、表面上V(r)的平均值（Vs）以及最低未占分子轨道（LUMO）和体系细胞毒性。从统计学上讲，最显著的相关性是一个五参数方程，相关系数R²值为0.922，调整后的R²adj = 0.879。所获得的模型使我们能够揭示吡嗪-2-羧酸取代酰胺的细胞毒性活性。
