Rajadevi Ravi, T R (2021) Design, 2D QSAR Studies Synthesis and Pharmacological Evaluation of Novel Coumarin Tethered Pyrimidine 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 12 compounds of 4-methyl-7-hydroxy-8-pyrimidine coumarin derivatives as antibacterial agents. 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 parity 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 3 was used to predict the biological activity (pIC50) of newly designed 4-methyl-7-hydroxy-8-pyrimidine coumarin derivatives as antibacterial agents against DNA gyrase. From the results, four designed compounds 3c, 3h, 3j, 3k, 3l, can act as potential antibacterial agents against DNA gyrase. 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: | 261915010 |
| Uncontrolled Keywords: | Design, 2D QSAR Studies, Synthesis, Pharmacological Evaluation, Novel Coumarin, Tethered Pyrimidine Derivatives. |
| Subjects: | PHARMACY > Pharmaceutical Chemistry |
| Depositing User: | Subramani R |
| Date Deposited: | 02 Nov 2022 17:11 |
| Last Modified: | 02 Nov 2022 18:07 |
| URI: | http://repository-tnmgrmu.ac.in/id/eprint/20911 |
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