Design, 2D QSAR Studies, Molecular Docking, and Synthesis of Novel Triazole Derivatives as an Antifungal Agents

Yuvarani, K (2021) Design, 2D QSAR Studies, Molecular Docking, and Synthesis of Novel Triazole Derivatives as an Antifungal Agents. Masters thesis, C. L. Baid Metha College of Pharmacy, Chennai.


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A quantitative analysis of the structure-activity relationship (QSAR) was performed on a data set of 46 compounds of 1,2,3 and 1,2,4-triazole derivatives. The QSAR study performed using QSARINS software has yielded a robust, stable, and predictive model. The developed 2D-QSAR model was used to predict the biological activity of newly designed 1,2,4-triazole derivatives as antifungal agents against Cytosolic leucyl tRNA synthetase. All the designed compounds were subjected to molecular docking studies for structural and interaction information. Fluconazole and all designed compounds 3a-z were docked in the active site of Cytosolic leucyl tRNA synthetase and FDE was calculated. Compounds 3m, 3o, 3q, 3r, and 3u had good negative FDE values of -8.4, -8.5, -8.2, 8.6, and -8.2 respectively than fluconazole. Molecular docking studies revealed that the designed compounds interacted with Cytosolic leucyl tRNA synthetase mainly through a hydrogen bond, hydrophobic and pi-stacked interactions. In silico studies were performed for all the compounds using Swiss ADME, PreADMET, Molinspiration, and Protox II. Based on docking and insilico studies, five compounds with a good docking score and passing Lipinski’s rule were selected for synthesis. Chemical structures of the synthesized compounds were ascertained based on their spectral data (IR and Mass). Invitro antifungal activity for the synthesized compounds was performed by the Agar-Well diffusion method. The analysis of antifungal activity results indicated that the compound 3m with 4-chloro-2-nitro aniline derivative, compound 3o with 3-nitro aniline derivative, compound 3q with 2-chloro aniline derivative, compound 3u with 2-chloro-4-nitro aniline derivative showed excellent activity and compound 3r with N-N-dimethyl aniline derivative exhibited lesser activity than standard amphotericin B against Candida albicans strain.

Item Type: Thesis (Masters)
Additional Information: 261915012
Uncontrolled Keywords: Design, 2D QSAR Studies, Molecular Docking, Synthesis, Novel Triazole Derivatives, Antifungal Agents.
Subjects: PHARMACY > Pharmaceutical Chemistry
Depositing User: Subramani R
Date Deposited: 02 Nov 2022 17:15
Last Modified: 02 Nov 2022 18:09

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