3D QSAR study of 4H-chromen-1,2,3,4-tetrahydropyrimidine-5-carboxylate derivatives as potential anti-mycobacterial agents

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• 作者：Paresh Patel (2)
  Chetan Chintha (1)
  Manjunath Ghate (1)
  Hardik Bhatt (1)
  Vivek K. Vyas (1)
  
• 关键词：3D QSAR ; CoMFA ; CoMSIA ; 4H ; chromen ; 1 ; 2 ; 3 ; 4 ; tetrahydropyrimidine ; 5 ; carboxylate derivatives ; Tripos
• 刊名：Medicinal Chemistry Research
• 出版年：2014
• 出版时间：June 2014
• 年：2014
• 卷：23
• 期：6
• 页码：2955-2963
• 全文大小：1,312 KB
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• 作者单位：Paresh Patel (2)
  Chetan Chintha (1)
  Manjunath Ghate (1)
  Hardik Bhatt (1)
  Vivek K. Vyas (1)
  
  2. Department of Pharmaceutical Chemistry, L. J. Institute of Pharmacy, Ahmadabad, 382 210, Gujarat, India
  1. Department of Pharmaceutical Chemistry, Institute of Pharmacy, Nirma University, Ahmadabad, 382 481, Gujarat, India
  
• ISSN：1554-8120

文摘

In this study, 3D QSAR (CoMFA and CoMSIA) analysis was performed on 4H-chromen-1,2,3,4-tetrahydropyrimidine-5-carboxylate derivatives as potential anti-mycobacterial agents. ‘Distill-function in SYBYL X 1.2 was used for alignment of the molecules. The best CoMFA and CoMSIA models were obtained for the training set compounds with leave-one-out correlation coefficients (q 2) of 0.753 and 0.646, cross validated correlation coefficients (r cv 2 ) of 0.714 and 0.619, and conventional coefficients (r 2) of 0.975 and 0.983, respectively. Both the models were validated by a test set of 8 compounds giving satisfactory prediction (r pred 2 ) of 0.788 and 0.663 for CoMFA and CoMSIA models, respectively. The results of the study would provide useful information for the design of new compounds and it would also help in prediction of activity of designed compounds prior to their synthesis.