Padma, K (2021) 2D QSAR, Design, In Silico Studies, Synthesis and Antibacterial Evaluation of Mannich Bases of 1, 3, 4-Thiadiazole-Benzimidazole Derivatives. Masters thesis, C. L. Baid Metha College of Pharmacy, Chennai.
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Abstract
A quantitative analysis of the structure activity relationship (QSAR) was performed on a data set of 33 compounds of substituted benzimidazole as antibacterial agents against E.coli. The 2D-QSAR model for a series was established using multiple linear regression (MLR) methods that yielded a regression model with good predictive power. The predictability of the proposed models was demonstrated by various methods, including cross-validation, external evaluation, the root-mean-square error (RMSE) and Williams plot. All of these results showed the good statistical parameters of models to predict the activity for developing new compounds as antibacterial agents. The developed 2D-QSAR model expressed by equation 2 was used to predict the biological activity (pMIC) of newly designed Benzimidazole-1, 3, 4-thiadiazole derivatives as antibacterial agent’s against E.coli. From the results, three designed compounds 3y, 3e, 3n, can act as potential antibacterial agents against E.coli. The results were acceptable giving significance to model equation descriptors supporting QSAR studies. Thus, computer aided drug design is required to design new compounds before synthesis, thus reducing the cost by filtering the compounds. From the docking results, compounds with good docking score has been synthesized, characterized and subjected to antibacterial activity. The results of antibacterial study explain that the synthesized active compound could serve as intermediate for generating good biological agents.
| Item Type: | Thesis (Masters) |
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| Additional Information: | 261915007 |
| Uncontrolled Keywords: | 2D QSAR, Design, In Silico Studies, Synthesis, Antibacterial Evaluation, Mannich Bases, 1, 3, 4-Thiadiazole-Benzimidazole Derivatives. |
| Subjects: | PHARMACY > Pharmaceutical Chemistry |
| Depositing User: | Subramani R |
| Date Deposited: | 02 Nov 2022 17:06 |
| Last Modified: | 02 Nov 2022 18:05 |
| URI: | http://repository-tnmgrmu.ac.in/id/eprint/20908 |
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