3D-QSAR 研究一系列作为丙型肝炎病毒抑制剂的苯并咪唑衍生物：kNN-分子场分析的应用。

A 3D-QSAR study on a series of benzimidazole derivatives acting as hepatitis C virus inhibitors: application of kNN-molecular field analysis.

机构信息

Department of Pharmaceutical Technology, Meerut Institute of Engineering & Technology, NH-58, Baghpat Road-Bypass Crossing, Meerut-250 005 (UP), India.

出版信息

Med Chem. 2010 Mar;6(2):87-90. doi: 10.2174/157340610791321460.

DOI:10.2174/157340610791321460

PMID:20218964

Abstract

A k nearest neighbor-molecular field analysis (kNN-MFA) of benzimidazole derivatives, a series of hepatitis C virus (HCV) inhibitors, has been performed to determine the factors contributing the corresponding activities. The energy minimized conformations were obtained by molecular mechanics using VLife QSAR 1.0 package. The developed model was verified by performing leave-one out (LOO) cross-validation, which showed q2 value of 0.900 and pred_r2 value of 0.783. The model indicates the dominance of the steric field and also points out the regions around the benzamidazole ring where the bulky or less bulky groups can be substituted to increase the activity of the compounds.

摘要

采用 k 最近邻-分子场分析（kNN-MFA）对一组丙型肝炎病毒（HCV）抑制剂苯并咪唑衍生物进行分析，以确定影响相应活性的因素。采用 VLife QSAR 1.0 软件包通过分子力学方法得到能量最小化构象。通过进行留一法（LOO）交叉验证对所建模型进行验证，q2 值为 0.900，pred_r2 值为 0.783。该模型表明立体场占主导地位，并指出苯并咪唑环周围的区域可以取代较大或较小的基团以提高化合物的活性。