CoMFA and CoMSIA studies on thiazolidin-4-one as anti-HIV-1 agents
IR@CDRI: CSIR-Central Drug Research Institute, Lucknow
View Archive Info| Field | Value | |
| Creator |
Murugesan, Vanangamudi
Prabhakar, Y S Katti, S B |
|
| Date |
2010-09-09T08:53:42Z
2010-09-09T08:53:42Z 2009 |
|
| Identifier |
Journal of Molecular Graphics and Modelling, 27 (6)2009, Pages 735‐743
http://hdl.handle.net/123456789/594 |
|
| Description |
Comparative molecular field analysis (CoMFA) and Comparative molecular similarity indices analysis (CoMSIA) were performed on thiazolidin-4-one class of compounds as HIV-1 Reverse Transcriptase (HIV-1 RT) inhibitors using global minima and crystal structure conformations. Results obtained from the crystal structure based model yielded superior statistical data (r2cv values of 0.683 for CoMFA and 0.678 for CoMSIA) when compared to those obtained by the global-minima based model (r2cv values of 0.625 and 0.654 for CoMFA and CoMSIA, respectively). The models were validated using an external test set of 47 compounds. The predictive r2 values for the crystal-based CoMFA and CoMSIA models were 0.735 and 0.739, respectively, while the corresponding predictive r2 values for the global minima-based CoMFA and CoMSIA models were 0.654 and 0.635, respectively. 3D contour maps generated from these models provide the regions in space where interactive fields may influence the activity. The superimposition of contour maps on the active site of HIV-1 Reverse Transcriptase additionally helped in understanding the structural requirements of these inhibitors. The results provide insight for predictive and diagnostic aspects of this class of HIV-1 RT inhibitors for better activity.
|
|
| Format |
309154 bytes
application/pdf |
|
| Language |
en
|
|
| Subject |
HIV-1RT
CoMFA CoMSIA NNRTIs Thiazolidin-4-ones |
|
| Title |
CoMFA and CoMSIA studies on thiazolidin-4-one as anti-HIV-1 agents
|
|
| Type |
Article
|
|