2D QSAR STUDY OF FUSED 5,6-BICYCLIC HETEROCYCLES AS ANTI ALZHEIMER’S AGENTS USING TOPOLOGICAL PARAMETERS

S.K MISRA, PRITI SINGH, R.K. SINGH, G.K SRIVASTAV
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Abstract

Alzheimer’s disease (AD) is a degrading and irreversible neurodegenerative disorder associated with loss of brain functions. It is manifested clinically into psychological symptoms that collectively form cognitive dysfunction and the loss of thinking skills through the progressive degeneration of central nervous system neurons. Over the last decade, γ-secretase emerged as a promising target for the treatment of Alzheimer’s disease. The γ-secretase modulator compounds would be good candidates for AD therapeutics. In previous years, a series fused 5,6-bicyclic heterocycles were investigated as γ-secretase modulators or anti Alzheimer’s agents. In the present study, a quantitative structure activity relationship (QSAR) study of twenty-eight derivatives of fused 5,6-bicyclic heterocycles has been made with the help of topological parameters. The descriptors that have been used are solvent accessible surface area, valence connectivity indices of order 0, 1 and 2 and shape indices of order 1, 2 and 3. The best QSAR model for this set of derivatives has been obtained by using solvent accessible surface area as first descriptor, valence connectivity index (order-0) as second descriptor, valence connectivity index (order-1) as third descriptor and shape index (order-3) as fourth descriptor. The correlation coefficient (r 2 ) and cross validation coefficient (rCV2 ) for this model are 0.773037 and 0.688568, respectively.
基于拓扑参数的融合5,6-双环杂环抗阿尔茨海默病药物的二维qsar研究
阿尔茨海默病(AD)是一种退化和不可逆的神经退行性疾病,与脑功能丧失有关。临床表现为心理症状,通过中枢神经系统神经元的进行性变性,共同形成认知功能障碍和思维能力丧失。在过去的十年中,γ-分泌酶成为治疗阿尔茨海默病的一个有希望的靶点。γ-分泌酶调节剂化合物可能是阿尔茨海默病治疗的良好候选者。近年来,一系列融合的5,6-双环杂环被研究作为γ-分泌酶调节剂或抗阿尔茨海默病药物。本文利用拓扑参数对28个5,6-双环杂环衍生物进行了定量构效关系(QSAR)研究。所使用的描述符是溶剂可及表面积、0、1、2阶价连通性指数和1、2、3阶形状指数。以溶剂可及表面积为第一描述符,价连通性指数(序-0)为第二描述符,价连通性指数(序-1)为第三描述符,形状指数(序-3)为第四描述符,得到了该衍生物的最佳QSAR模型。该模型的相关系数r2和交叉验证系数rCV2分别为0.773037和0.688568。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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