QSPR Study on the permeability of drugs across Caco-2 monolayer(药物对Caco-2单细胞层穿透性的QSPR研究)

HUGui-xiang(胡桂香); ZHANGChang-hui(张长会); ZHAOWen-na(赵文娜); YUQing-sen(俞庆森)

doi:10.3785/j.issn.1008-9497.2009.03.014

Zhejiang Daxue xuebao. Lixue ban (May 2009)

QSPR Study on the permeability of drugs across Caco-2 monolayer(药物对Caco-2单细胞层穿透性的QSPR研究)

HUGui-xiang(胡桂香),
ZHANGChang-hui(张长会),
ZHAOWen-na(赵文娜),
YUQing-sen(俞庆森)

Affiliations

HUGui-xiang(胡桂香): 1.Key Laboratory f or Molecular Design and Nutrition Engineering of Ningbo City, Ningbo Institute of Technology, Zhejiang University, Ningbo 315104, Zhejiang Province, China( 1.浙江大学宁波理工学院分子设计与营养工程市重点实验室，浙江宁波 315104)
ZHANGChang-hui(张长会): 2.Xinxiang University, Xinxiang 453003, Henan Province, China( 2.新乡学院，河南新乡 453003)
ZHAOWen-na(赵文娜): 1.Key Laboratory f or Molecular Design and Nutrition Engineering of Ningbo City, Ningbo Institute of Technology, Zhejiang University, Ningbo 315104, Zhejiang Province, China( 1.浙江大学宁波理工学院分子设计与营养工程市重点实验室，浙江宁波 315104)
YUQing-sen(俞庆森): 1.Key Laboratory f or Molecular Design and Nutrition Engineering of Ningbo City, Ningbo Institute of Technology, Zhejiang University, Ningbo 315104, Zhejiang Province, China( 1.浙江大学宁波理工学院分子设计与营养工程市重点实验室，浙江宁波 315104)

DOI: https://doi.org/10.3785/j.issn.1008-9497.2009.03.014
Journal volume & issue: Vol. 36, no. 3
pp. 304 – 308

Abstract

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Caco-2单细胞层用于模拟或预测体内小肠吸收均较剥离的小肠膜效果好.利用偏最小二乘分析方法研究Vol Surf参数与药物透过Caco-2单细胞层的渗透系数之间的定量结构-性质关系(QSPR),得到较好的结果(r2 = 0.95,q2=0.75).对其它类药物的预测结果表明,用结构不同的化合物所建立的模型对肽类药物以及同系物分子均有一定的预测能力,但是当分子的柔性键多,可能形成分子内氢键时,模型的预测能力大大下降.参数分析表明对Caco-2单细胞层渗透性高的药物分子必须具有合适的氢键给体和受体；分子内局部能量极小值越大,对渗透越有利；在一定范围内体积大且球形性高的分子对渗透有利.

Published in Zhejiang Daxue xuebao. Lixue ban

ISSN: 1008-9497 (Print)
Publisher: Zhejiang University Press
Country of publisher: China
LCC subjects: Science: Mathematics: Instruments and machines: Electronic computers. Computer science; Science: Physics
Website: https://www.zjujournals.com/sci/EN/1008-9497/home.shtml

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