A New Method of 3D-QSAR Anlysis for Carbonic Anhydrase II Inhibitors

作者：Qiu Minghua^*; Xie Wenlin; Liu Fengping; Chen Dongchu

来源：Acta Chimica Sinica, 2010, 68(24): 2581-2589.

• carbonic anhydrase IT inhibitor
• chemical-bond space element
• molecular structure inherent frequency
• 3D-QSAR

The geometric configuration of carbonic anhydrase IT inhibitor molecule was optimized by means of Gaussian 03 quantum chemistry calculational program package to obtain the 3D-hydrogen-suppressed molecular graph, the standard orientation of the atomic groups in a molecule and the single point energies of the molecule, and this 3D-hydrogen-suppressed molecular graph is simulate into a space frame element system to solve the fundamental frequency omega(0) of the molecular system. The the fundamental frequency omega(0) is a dynamic structure characterstic parameters of the molecular system to get for this paper as the parameters of the 3D-QSAR model along with the nodal sequence number N(Xm) in the first ring circuit structure, the phyletic number N(e) of elements in the assistant group and the absolute value E(0) of molecular single point energies. The multiple correlation coefficient r(2)>0.99, the standard deviation s<0.14, the mean deviation is less than 0.112.

• 出版日期2010-12-28
• 单位湖南科技大学