Choo, HYP Choi, S Jung, SH Koh, HY Pae, AN 2024-01-21T08:06:19Z 2024-01-21T08:06:19Z 2021-09-03 2003-10-15 0968-0896 https://pubs.kist.re.kr/handle/201004/138142 Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies for a series of arylsulfonylimidazolidinone derivatives having antitumor activity were conducted using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices anaysis (CoMSIA). The in vitro cytotoxicity against human lung carcinoma (A549) exhibited a strong correlation with steric and electrostatic factors of the molecules. Four different types of models have been built using CoMFA and CoMSIA method with AM1 charge or Gasteiger-Huckel charge. By comparison of the statistical results of these models, model I obtained by CoMFA study with AM1 showed the best predictability of the antitumor activities based on the cross-validated value (0.642), conventional r(2) (0.981), standard error of estimate (0.106) and PRESS value (0.170). (C) 2003 Elsevier Ltd. All rights reserved. English PERGAMON-ELSEVIER SCIENCE LTD CYTOTOXICITY 4-PHENYL-1-ARYLSULFONYLIMIDAZOLIDINONES REQUIREMENT 4-POSITION The 3D-QSAR study of antitumor arylsulfonylimidazolidinone derivatives by CoMFA and CoMSIA Article 10.1016/S0968-0896(03)00530-3 1 BIOORGANIC & MEDICINAL CHEMISTRY, v.11, no.21, pp.4585 - 4589 BIOORGANIC & MEDICINAL CHEMISTRY 11 21 4585 4589 scie scopus 000185877700007 2-s2.0-0141615706 Biochemistry & Molecular Biology Chemistry, Medicinal Chemistry, Organic Biochemistry & Molecular Biology Pharmacology & Pharmacy Chemistry Article CYTOTOXICITY 4-PHENYL-1-ARYLSULFONYLIMIDAZOLIDINONES REQUIREMENT 4-POSITION 3D-QSAR