IN SILICO STUDIES OF NOVEL 2-(2-(4-ARYLOXYBENZYLIDENE)-HYDRAZINYL)-BENZOTHIAZOLE DERIVATIVES AS ANTI-TUBERCULAR AGENTS: 3D QSAR STUDY
| Main Authors: | Jaheer Mohmed, Ayub Shaik, Seshagiri Bandi, Shravan Kumar Gunda |
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| Format: | Article |
| Terbitan: |
, 2016
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| Subjects: | |
| Online Access: |
https://zenodo.org/record/163581 |
Daftar Isi:
- Novel 2-(2-(4-Aryloxybenzylidene)-Hydrazinyl)-Benzothiazole derivatives were studied using molecular modeling techniques including 3D-QSAR (three-dimensional quantitative structure–activity relationship), CoMFA, CoMSIA, and molecular docking. In the present study 3D-QSAR for 25 derivatives possessing a wide variety of bioactivity against mycobacterium tuberculosis H37Rv strain. The results of the CoMFA model has q2 = 0.767 and r2 = 0.938, the best CoMSIA model has q2 = 0.806 and r2 = 0.945. The models were graphically interpreted by using contour plots, which gave more accuracy into the structural requirements for increasing the biological activity of compounds and proved a strong basis for future rational drug design of more active inhibitors for tuberculosis. The results indicated the steric, electrostatic, and hydrophobic, H-acceptor fields play key roles in models. The results of the CoMSIA model show better results than CoMFA model. Molecular docking shows the binding relationship of the ligand and the receptor protein.