Possible anticancer agents: synthesis, pharmacological activity, and molecular modeling studies on some 5-N-Substituted-2-N-(substituted benzenesulphonyl)-L(+)Glutamines
Abstract On the basis of our earlier work, fortyone 5-N-substituted-2N-(substituted benzenesulphonyl)-L(+)glutamines were synthesized and screened for cancer cell inhibitory activity. The best active compounds showed 91% tumor cell inhibition, whereas other three compounds showed more than 80% inhibition. Two-dimensional quantitative structure–activity relationship modeling and three-dimensional quantitative structure–activity relationship k-nearest neighbor molecular field analysis studies were done to get an insight into structural requirements toward further improved anticancer activity. Considering the fact that these compounds are competitive inhibitors of glutaminase, a molecular docking study followed by molecular dynamic simulation analysis were performed. The work may help to develop new anticancer agents..
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2017 |
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| Erschienen: |
2017 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:26 |
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| Enthalten in: |
Medicinal chemistry research - 26(2017), 7 vom: 17. März, Seite 1437-1458 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Jha, Tarun [VerfasserIn] |
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| Links: |
Volltext [lizenzpflichtig] |
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| Themen: |
2D-QSAR |
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| Anmerkungen: |
© Springer Science+Business Media New York 2017 |
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| doi: |
10.1007/s00044-017-1858-1 |
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| funding: |
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| 520 | |a Abstract On the basis of our earlier work, fortyone 5-N-substituted-2N-(substituted benzenesulphonyl)-L(+)glutamines were synthesized and screened for cancer cell inhibitory activity. The best active compounds showed 91% tumor cell inhibition, whereas other three compounds showed more than 80% inhibition. Two-dimensional quantitative structure–activity relationship modeling and three-dimensional quantitative structure–activity relationship k-nearest neighbor molecular field analysis studies were done to get an insight into structural requirements toward further improved anticancer activity. Considering the fact that these compounds are competitive inhibitors of glutaminase, a molecular docking study followed by molecular dynamic simulation analysis were performed. The work may help to develop new anticancer agents. | ||
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| 700 | 1 | |a Adhikari, Nilanjan |4 aut | |
| 700 | 1 | |a Samanta, Soma |4 aut | |
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