Roopa, DL and Basavarajaiah, SM and Punarva, HB (2023) Design, Synthesis, Spectral Analysis, Drug Likeness Prediction, and Molecular Docking Investigations of New Naphtho2,1-bFuran Encompassing Pyrimidines as Potential Antimicrobial Agents. In: Polycyclic Aromatic Compounds .
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Abstract
In view of the extremely important biological and medicinal properties of napthofurans, the synthesis of these heterocycles has fascinated the interest of medicinal and organic chemists. Keeping this in mind, we herein report the synthesis and antimicrobial evaluation of 4-N-aryl-naphtho2,1-bfuro3,2-d pyrimidines 5 (a�l). Structures of these synthesized compounds were confirmed by spectral analysis like IR, NMR, and Mass spectrometry. The in vitro antimicrobial activities were reported for all the compounds 5 (a�l). The compounds 5e and 5f exhibited excellent antibacterial, antifungal, and antidermatophytic activities against tested pathogens at MIC 3.125, and 3.125 µg/mL, respectively. Furthermore, molecular docking studies of these compounds against S. aureus tyrosyl-tRNA synthetase (PDB ID: 1JIJ), S. aureus Gyrase (PDB ID: 2XCT), and SARS-CoV-2 Omicron (PDB ID: 7TOB), revealed the potential binding mode of the ligands to the site of the appropriate targets. Finally, drug-likeness and structure-activity relationship studies were also disclosed. © 2023 Taylor & Francis Group, LLC.
| Item Type: | Journal Article |
|---|---|
| Publication: | Polycyclic Aromatic Compounds |
| Publisher: | Taylor and Francis Ltd. |
| Additional Information: | The copyright for this article belongs to Authors. |
| Department/Centre: | Division of Biological Sciences > Centre for Neuroscience |
| Date Deposited: | 24 Apr 2024 09:22 |
| Last Modified: | 24 Apr 2024 09:22 |
| URI: | https://eprints.iisc.ac.in/id/eprint/84376 |
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