3D QSAR Studies of 1,3,4-oxadiazole derivatives as antimycobacterial agents
| Author | Krishna Kant Jha | en |
| Author | Abdul Samad | en |
| Author | Yatendra Kumar | en |
| Author | Mohd Shaharyar | en |
| Author | RatanLal Khosa | en |
| Author | Jainendra Jain | en |
| Author | Sandeep Bansal | en |
| Issued Date | 2009-07-31 | en |
| Abstract | Recently several 1,3,4-oxadiazole derivatives were identified as potentially active antimycobacterial agents. Various 5-aryl-2-thio-1,3,4-oxadiazoles have been reported having good antimycobacterial activity against Mycobacterium tuberculosis H37Rv (ATCC 27294). In this paper we report 3D QSAR studies for the 41 molecules of 1,3,4-oxadiazoles by using k-Nearest Neighbor Molecular Field Analysis (kNN-MFA) combined with various selection procedures. Using kNN-MFA approach 52 3D-QSAR models were generated; one of these models was selected on the basis of q2 and pred_r2 values. The selected model had shown good internal and external predictivity for the training set of 33 molecules and test set of 8 molecules with validation (q2) and cross validation (pred_r2) values of 0.5022 and 0.2898, respectively. | en |
| DOI | https://doi.org/10.22037/ijpr.2010.806 | en |
| Keyword | kNN-MFA | en |
| Keyword | 3D QSAR | en |
| Keyword | antimycobacterial activity | en |
| Keyword | 1,3,4-oxadiazole | en |
| Publisher | Brieflands | en |
| Title | 3D QSAR Studies of 1,3,4-oxadiazole derivatives as antimycobacterial agents | en |
| Type | Research Article | en |
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