Role of physico-chemical parameters in Quantitative Structure-Activity Relationship based modeling of CYP26A1 inhibitory activity

被引：0
|
作者：
Srivastava, A. K. [1 ]
Srivastava, Akanchha [1 ]
Archana [1 ]
Jaiswal, Meetu [1 ]
机构：
[1] Univ Allahabad, Dept Chem, QSAR Res Lab, Allahabad 211002, Uttar Pradesh, India
来源：
JOURNAL OF THE INDIAN CHEMICAL SOCIETY | 2008年 / 85卷 / 07期
关键词：
QSAR; CYP26A1; physico-chemical parameters;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Quantitative Structure-Activity Relationship (QSAR) studies were performed on CYP26A1 inhibitory activity using physico-chemical parameters like Balaban centric index (BAC), mean Weiner index (WA), Balaban distance connectivity index (J), information theoretic index (Id), zero order ((0)chi), first order ((1)chi) and second order ((2)chi) Of molecular connectivity, polarizibility (Pz) and partition coefficient (log P) along with appropriate dummy parameter. The QSAR models were tested for their statistical significance and reliability by using leave one out cross validation method. Some significant models have been reported.
引用
收藏
页码：721 / 727
页数：7
相关论文
共 50 条
  • [1] Quantitative Structure-Activity Relationship Modeling of the Amplex Ultrared Assay to Predict Thyroperoxidase Inhibitory Activity
    Gadaleta, Domenico
    D'Alessandro, Luca
    Marzo, Marco
    Benfenati, Emilio
    Roncaglioni, Alessandra
    FRONTIERS IN PHARMACOLOGY, 2021, 12
  • [2] Structure-based quantitative structure-activity relationship modeling of estrogen receptor β-ligands
    Dong, Xialan
    Hilliard, Solomon G.
    Zheng, Weifan
    FUTURE MEDICINAL CHEMISTRY, 2011, 3 (08) : 933 - 945
  • [3] Quantitative structure-activity relationship modeling of triaminotriazine drugs based on Heuristic Method
    Liu, Kunping
    Xia, Binbin
    Ma, Weiping
    Zheng, Bo
    Zhang, Xiaoyun
    Fan, Botao
    QSAR & COMBINATORIAL SCIENCE, 2008, 27 (04): : 425 - 431
  • [4] Advances in the molecular modeling and quantitative structure-activity relationship-based design for antihistamines
    Galvez, Jorge
    Galvez-Llompart, Maria
    Zanni, Riccardo
    Garcia-Domenech, Ramon
    EXPERT OPINION ON DRUG DISCOVERY, 2013, 8 (03) : 305 - 317
  • [5] Quantitative structure-activity relationship modeling of bioconcentration factors of polychlorinated biphenyls
    Katritzky A.R.
    Radzvilovits M.
    Slavov S.
    Kasemets K.
    Tamm K.
    Karelson M.
    Toxicological and Environmental Chemistry, 2010, 92 (07) : 1233 - 1247
  • [6] Structure Activity Relationship and Quantitative Structure-Activity Relationships Modeling of Antitrypanosomal Activities of Alkyldiamine Cryptolepine Derivatives
    Belaidi, Salah
    Salah, Toufik
    Melkemi, Nadjib
    Sinha, Leena
    Prasad, Onkar
    JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 2015, 12 (09) : 2421 - 2427
  • [7] Quantitative structure-activity relationship based modeling of substituted indole Schiff bases as inhibitor of COX-2
    Dwivedi, Amrita
    Singh, Ajeet
    Srivastava, A. K.
    JOURNAL OF SAUDI CHEMICAL SOCIETY, 2016, 20 : S457 - S462
  • [8] Modeling the nucleophilic reactivity of small organochlorine electrophiles: A mechanistically based quantitative structure-activity relationship
    Verhaar, HJM
    Rorije, E
    Borkent, H
    Seinen, W
    Hermens, JLM
    ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY, 1996, 15 (06) : 1011 - 1018
  • [9] Quantitative structure-activity relationship studies on acetylcholinesterase enzyme inhibitory effects of Amaryllidaceae alkaloids
    Elgorashi, E. E.
    Malan, S. F.
    Stafford, G. I.
    van Staden, J.
    SOUTH AFRICAN JOURNAL OF BOTANY, 2006, 72 (02) : 224 - 231
  • [10] Structure-Based Quantitative Structure-Activity Relationship Studies of Checkpoint Kinase 1 Inhibitors
    Du, Juan
    Xi, Lili
    Lei, Beilei
    Lu, Jing
    Li, Jiazhong
    Liu, Huanxiang
    Yao, Xiaojun
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2010, 31 (15) : 2783 - 2793
12345