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3D-QSAR and docking studies on pyrazolo[4,3- h]qinazoline-3-carboxamides as cyclin-dependent kinase 2 (CDK2) inhibitors

3D-QSAR and docking studies were performed on a series of pyrazolo[4,3- ]quinazoline-3-carboxamides as CDK2/CyA inhibitors. The correlation of the results obtained from 3D-QSAR and docking studies can be served as a useful guideline for the further modification of pyrazolo[4,3- ]quinazoline-3-carbox... Full description

Journal Title: Bioorganic & Medicinal Chemistry Letters 2010, Vol.20(22), pp.6764-6772
Main Author: Lan, Ping
Other Authors: Chen, Wan-Na , Xiao, Gao-Keng , Sun, Ping-Hua , Chen, Wei-Min
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: ISSN: 0960-894X ; E-ISSN: 1464-3405 ; DOI: 10.1016/j.bmcl.2010.08.131
Link: https://www.sciencedirect.com/science/article/pii/S0960894X10012679
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recordid: elsevier_sdoi_10_1016_j_bmcl_2010_08_131
title: 3D-QSAR and docking studies on pyrazolo[4,3- h]qinazoline-3-carboxamides as cyclin-dependent kinase 2 (CDK2) inhibitors
format: Article
creator:
  • Lan, Ping
  • Chen, Wan-Na
  • Xiao, Gao-Keng
  • Sun, Ping-Hua
  • Chen, Wei-Min
subjects:
  • 3d-Qsar
  • Comfa
  • Comsia
  • Docking
  • Cyclin-Dependent Kinase
  • Medicine
  • Chemistry
  • Anatomy & Physiology
ispartof: Bioorganic & Medicinal Chemistry Letters, 2010, Vol.20(22), pp.6764-6772
description: 3D-QSAR and docking studies were performed on a series of pyrazolo[4,3- ]quinazoline-3-carboxamides as CDK2/CyA inhibitors. The correlation of the results obtained from 3D-QSAR and docking studies can be served as a useful guideline for the further modification of pyrazolo[4,3- ]quinazoline-3-carboxamides that function as CDK2/CyA inhibitors. 3D-QSAR and docking studies were performed on a series of pyrazolo[4,3- ]quinazoline-3-carboxamides as CDK2/CyA inhibitors. The CoMFA and CoMSIA models using 54 molecules in the training set, gave values of 0.644 and 0.507, values of 0.959 and 0.951, respectively. 3D contour maps generated from the two models were applied to identify features important for the activity and better understand the interaction between the inhibitors and the receptor. Molecular docking was employed...
language: eng
source:
identifier: ISSN: 0960-894X ; E-ISSN: 1464-3405 ; DOI: 10.1016/j.bmcl.2010.08.131
fulltext: fulltext
issn:
  • 0960-894X
  • 0960894X
  • 1464-3405
  • 14643405
url: Link


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description3D-QSAR and docking studies were performed on a series of pyrazolo[4,3- ]quinazoline-3-carboxamides as CDK2/CyA inhibitors. The correlation of the results obtained from 3D-QSAR and docking studies can be served as a useful guideline for the further modification of pyrazolo[4,3- ]quinazoline-3-carboxamides that function as CDK2/CyA inhibitors. 3D-QSAR and docking studies were performed on a series of pyrazolo[4,3- ]quinazoline-3-carboxamides as CDK2/CyA inhibitors. The CoMFA and CoMSIA models using 54 molecules in the training set, gave values of 0.644 and 0.507, values of 0.959 and 0.951, respectively. 3D contour maps generated from the two models were applied to identify features important for the activity and better understand the interaction between the inhibitors and the receptor. Molecular docking was employed...
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