Possible anticancer agents: synthesis, pharmacological activity, and molecular modeling studies on some 5-N -Substituted-2-N-(substituted benzenesulphonyl)-L(+)Glutamines
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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.
KeywordsAnticancer agent Glutamine analog 2D-QSAR 3D-QSAR Docking MD simulation
Authors are thankful to the All India Council for Technical Education (AICTE), New Delhi, Council for Scientific and Industrial Research (CSIR), New Delhi and University Grants Commission (UGC), New Delhi for providing financial support. Two authors (AKH and NA) thank Council for Scientific and Industrial Research (CSIR), New Delhi for providing a Senior Research Fellowship (SRF). We are also thankful to the authority of Jadavpur University for providing us the facility required for the work.
Compliance with ethical standards
Conflict of interest
The authors declare that they have no competing interests.
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