Synthesis, Biological Evaluation and Molecular Modeling of Pyrazole-Phthalazine Hybrid Derivatives Bearing 2-Aryloxy Quinoline Nucleus and their Computational Quantum Mechanical Modelling
| Autor: | Puja Sharma, Rajat Patel, Rohit R. Koshti, Akshay Vyas, Chetan B. Sangani |
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| Rok vydání: | 2022 |
| Předmět: | |
| Zdroj: | Asian Journal of Chemistry. 34:3169-3182 |
| ISSN: | 0975-427X 0970-7077 |
| DOI: | 10.14233/ajchem.2022.23981 |
| Popis: | In present work, the synthesis, characterization, antibacterial and anticancer activities of a novel series of 1H-pyrazolo[1,2-b]phthalazine-5,10-dione derivatives bearing 2-aryloxyquinoline nucleus (6a-l) is reported. In vitro antibacterial and anticancer activities against used strains and two cell lines A549 and HepG2 as well as enzyme inhibitory activities against EGFR and FabH were carried out. The most potent inhibitory activity against EGFR was displayed by compound 6l and against FabH by compound 6i. Docking studies showed that compound 6l was bound to the active pocket of EGFR with hydrogen bond and π-H interaction with minimum binding energy and compound 6i was bound to the active site of FabH with hydrogen bond and π-H interaction having minimum binding energy. DFT studies explained spatial arrangement as well as HOMO-LUMO to evaluate the plane angle. On the basis of their substitutions, these plane angles were then related with their activity against EGFR and FabH as well as antibacterial and anticancer activities. |
| Databáze: | OpenAIRE |
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