Docking, CoMFA and CoMSIA Studies of a Series of N-Benzoylated Phenoxazines and Phenothiazines Derivatives as Antiproliferative Agents 


Vol. 34,  No. 3, pp. 899-906, Mar.  2013
10.5012/bkcs.2013.34.3.899


PDF
  Tumbnail

  Abstract

Using generated conformations from docking analysis by Gold algorithm, some 3D-QSAR models; CoMFA and CoMSIA have been created on 39 N-benzoylated phenoxazines and phenothiazines, including their Soxidized analogues. These molecules inhibit the polymerization of tubulin into microtubules and thus they have been studied for the development of antitumor drugs. Training set for the CoMFA and CoMSIA models using 30 docked conformations gives q2 Leave one out (LOO) values of 0.756 and 0.617, and r2 ncv values of 0.988 and 0.956, respectively. The ability of prediction and robustness of the models were evaluated by test set, cross validation (leave-one-out and leave-ten-out), bootstrapping, and progressive scrambling approaches. The allorientation search (AOS) was used to achieve the best orientation to minimize the effect of initial orientation of the structures. The docking results confirmed CoMFA and CoMSIA contour maps. The docking and 3DQSAR studies were thoroughly interpreted and discussed and confirmed the experimental pIC50 values.

  Statistics
Cumulative Counts from November, 2022
Multiple requests among the same browser session are counted as one view. If you mouse over a chart, the values of data points will be shown.


  Cite this article

[IEEE Style]

J. B. Ghasemi, E. Aghaee, A. Jabbari, "Docking, CoMFA and CoMSIA Studies of a Series of N-Benzoylated Phenoxazines and Phenothiazines Derivatives as Antiproliferative Agents," Bulletin of the Korean Chemical Society, vol. 34, no. 3, pp. 899-906, 2013. DOI: 10.5012/bkcs.2013.34.3.899.

[ACM Style]

Jahan B. Ghasemi, Elham Aghaee, and Ali Jabbari. 2013. Docking, CoMFA and CoMSIA Studies of a Series of N-Benzoylated Phenoxazines and Phenothiazines Derivatives as Antiproliferative Agents. Bulletin of the Korean Chemical Society, 34, 3, (2013), 899-906. DOI: 10.5012/bkcs.2013.34.3.899.

Search
(IN TITLE, AUTHOR, ABSTRACT,KEYWORDS)

Advanced Search ▼

POPULAR KEYWORDS
(TOP 10 KEYWORDS)

Recent Publications
(LAST 3 YEARS)

ISSN(Print) 0253-2964
ISSN(Online) 1229-5949