Cytotoxicity and 2D-QSAR study of some heterocyclic compounds
Herein we have studied the cytotoxicity and quantitative structure–activity relationship (QSAR) of heterocyclic compounds containing cyclic urea and thiourea nuclei. A set of 22 hydantoin and thiohydantoin related heterocyclic compounds were investigated with respect to their LC50 values (Log of LC5...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2014-11-01
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| Series: | Arabian Journal of Chemistry |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S1878535214000173 |
| _version_ | 1819211885973602304 |
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| author | M. Abul Kashem Liton U. Salma A. Chandra Bhowmick |
| author_facet | M. Abul Kashem Liton U. Salma A. Chandra Bhowmick |
| author_sort | M. Abul Kashem Liton |
| collection | DOAJ |
| description | Herein we have studied the cytotoxicity and quantitative structure–activity relationship (QSAR) of heterocyclic compounds containing cyclic urea and thiourea nuclei. A set of 22 hydantoin and thiohydantoin related heterocyclic compounds were investigated with respect to their LC50 values (Log of LC50) against brine shrimp lethality bioassay in order to derive the 2D-QSAR models using MLR, PLS and ANN methods. The best predictive models by MLR, PLS and ANN methods gave highly significant square correlation coefficient (R2) values of 0.83, 0.81 and 0.91 respectively. The model also exhibited good predictive power confirmed by the high value of cross validated correlation coefficient Q2 (0.74). |
| first_indexed | 2024-12-23T06:34:11Z |
| format | Article |
| id | doaj.art-52348b1105e547838904a0b65f3f4271 |
| institution | Directory Open Access Journal |
| issn | 1878-5352 |
| language | English |
| last_indexed | 2024-12-23T06:34:11Z |
| publishDate | 2014-11-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Arabian Journal of Chemistry |
| spelling | doaj.art-52348b1105e547838904a0b65f3f42712022-12-21T17:56:50ZengElsevierArabian Journal of Chemistry1878-53522014-11-017563964610.1016/j.arabjc.2014.01.014Cytotoxicity and 2D-QSAR study of some heterocyclic compoundsM. Abul Kashem LitonU. SalmaA. Chandra BhowmickHerein we have studied the cytotoxicity and quantitative structure–activity relationship (QSAR) of heterocyclic compounds containing cyclic urea and thiourea nuclei. A set of 22 hydantoin and thiohydantoin related heterocyclic compounds were investigated with respect to their LC50 values (Log of LC50) against brine shrimp lethality bioassay in order to derive the 2D-QSAR models using MLR, PLS and ANN methods. The best predictive models by MLR, PLS and ANN methods gave highly significant square correlation coefficient (R2) values of 0.83, 0.81 and 0.91 respectively. The model also exhibited good predictive power confirmed by the high value of cross validated correlation coefficient Q2 (0.74).http://www.sciencedirect.com/science/article/pii/S18785352140001732D-QSARMLRPLSANNLOO |
| spellingShingle | M. Abul Kashem Liton U. Salma A. Chandra Bhowmick Cytotoxicity and 2D-QSAR study of some heterocyclic compounds Arabian Journal of Chemistry 2D-QSAR MLR PLS ANN LOO |
| title | Cytotoxicity and 2D-QSAR study of some heterocyclic compounds |
| title_full | Cytotoxicity and 2D-QSAR study of some heterocyclic compounds |
| title_fullStr | Cytotoxicity and 2D-QSAR study of some heterocyclic compounds |
| title_full_unstemmed | Cytotoxicity and 2D-QSAR study of some heterocyclic compounds |
| title_short | Cytotoxicity and 2D-QSAR study of some heterocyclic compounds |
| title_sort | cytotoxicity and 2d qsar study of some heterocyclic compounds |
| topic | 2D-QSAR MLR PLS ANN LOO |
| url | http://www.sciencedirect.com/science/article/pii/S1878535214000173 |
| work_keys_str_mv | AT mabulkashemliton cytotoxicityand2dqsarstudyofsomeheterocycliccompounds AT usalma cytotoxicityand2dqsarstudyofsomeheterocycliccompounds AT achandrabhowmick cytotoxicityand2dqsarstudyofsomeheterocycliccompounds |