Synthesis, crystal structure, anticancer and molecular docking studies of quinolinone-thiazolidinone hybrid molecules
Abstract A new series of quinolone-thiazolidinone hybrid molecules 8a-o were prepared. Quinoline compounds were synthesized by Meth-Cohn synthesis and were condensed with 2,3-disubstituted thiazolidinone. These molecules were screened for their anticancer activities against MDA-MB-231 and MCF-7 cell line using MTT assay. Potent compounds were tested for their cytotoxicity on normal HEK 293 cell lines and most potent compound was tested for its cell cycle analysis. Molecular docking and molecular dynamic studies were performed on human N-acetyl transferase (hNAT-1) protein using Schrodinger molecular docking toolkit. Compound 8n emerged as potent with $ IC_{50} $ 8.16 µM against MDA-MB-231 cell line followed by 8e with $ IC_{50} $ 17.68 µM. Compound 8n arrested cell cycle at G2/M phase and was non-toxic to human normal kidney cell line. The potent compound 8n binds well with human NAT-1 protein with remarkable hydrogen bonding and π–π interactions. Molecular dynamic studies of 8n further confirm the target for these molecules. Target quinolinone-thiazolidinones were found to be new class of compounds targeting hNAT-1 and can serve as new lead compounds in drug discovery..
| Medienart: |
Artikel |
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| Erscheinungsjahr: |
2021 |
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| Erschienen: |
2021 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:19 |
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| Enthalten in: |
Journal of the Iranian Chemical Society - 19(2021), 3 vom: 08. Aug., Seite 793-808 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Kumar, Vasantha [VerfasserIn] |
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| Links: |
Volltext [lizenzpflichtig] |
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| Anmerkungen: |
© Iranian Chemical Society 2021 |
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| doi: |
10.1007/s13738-021-02342-5 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| 100 | 1 | |a Kumar, Vasantha |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Synthesis, crystal structure, anticancer and molecular docking studies of quinolinone-thiazolidinone hybrid molecules |
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| 520 | |a Abstract A new series of quinolone-thiazolidinone hybrid molecules 8a-o were prepared. Quinoline compounds were synthesized by Meth-Cohn synthesis and were condensed with 2,3-disubstituted thiazolidinone. These molecules were screened for their anticancer activities against MDA-MB-231 and MCF-7 cell line using MTT assay. Potent compounds were tested for their cytotoxicity on normal HEK 293 cell lines and most potent compound was tested for its cell cycle analysis. Molecular docking and molecular dynamic studies were performed on human N-acetyl transferase (hNAT-1) protein using Schrodinger molecular docking toolkit. Compound 8n emerged as potent with $ IC_{50} $ 8.16 µM against MDA-MB-231 cell line followed by 8e with $ IC_{50} $ 17.68 µM. Compound 8n arrested cell cycle at G2/M phase and was non-toxic to human normal kidney cell line. The potent compound 8n binds well with human NAT-1 protein with remarkable hydrogen bonding and π–π interactions. Molecular dynamic studies of 8n further confirm the target for these molecules. Target quinolinone-thiazolidinones were found to be new class of compounds targeting hNAT-1 and can serve as new lead compounds in drug discovery. | ||
| 650 | 4 | |a Quinolinone | |
| 650 | 4 | |a Thiazolidinone | |
| 650 | 4 | |a Anticancer activity | |
| 650 | 4 | |a NAT-1 inhibitor | |
| 650 | 4 | |a Docking studies | |
| 700 | 1 | |a Rai, Vaishali M. |4 aut | |
| 700 | 1 | |a Udupi, Vishwanatha |4 aut | |
| 700 | 1 | |a Shivalingegowda, Naveen |4 aut | |
| 700 | 1 | |a Pai, Vinitha R. |4 aut | |
| 700 | 1 | |a Krishnappagowda, Lokanath Neratur |4 aut | |
| 700 | 1 | |a Poojary, Boja |0 (orcid)0000-0001-6725-3289 |4 aut | |
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