IN SILICO ELUCIDATION OF SOME QUINOLINE DERIVATIVES WITH POTENT ANTI-BREAST CANCER ACTIVITIES.
Abstract: The toxicity and high resistance to the commercially sold breast-cancer drugs have become more alarming and the demand to produce new and less toxic breast-cancer drugs arises. In silico studies was carried out on some quinoline derivatives to investigate their reported activities against...
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| Format: | Article |
| Language: | English |
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Universidade Federal de Viçosa (UFV)
2020-01-01
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| Series: | The Journal of Engineering and Exact Sciences |
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| Online Access: | https://periodicos.ufv.br/jcec/article/view/8629 |
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| author | Momohjimoh Idris Ovaku Stephen Eyije Abech Gideon Adamu Shallangwa Adamu Uzairu |
| author_facet | Momohjimoh Idris Ovaku Stephen Eyije Abech Gideon Adamu Shallangwa Adamu Uzairu |
| author_sort | Momohjimoh Idris Ovaku |
| collection | DOAJ |
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Abstract: The toxicity and high resistance to the commercially sold breast-cancer drugs have become more alarming and the demand to produce new and less toxic breast-cancer drugs arises. In silico studies was carried out on some quinoline derivatives to investigate their reported activities against breast cancer and thereby generate a model with a better activity against breast cancer. The chemical structures of the compounds were optimized using Spartan software at Density Functional Theory (DFT) level, utilizing the B3LYP/ 6-31G* basis set. Four QSAR models were generated using Multi-Linear Regression (MLR) and Genetic Function Approximation (GFA) method. Equation one was chosen as the best model based on the validation parameters. The validation parameters was found to be statistically signi?cant with square correlation coefficient (R2) of 0.9853, adjusted square correlation coef?cient ( ) of 0.9816, cross validation coefficient ( ) of 0.9727 and an external correlation coefficient square ( ) of 0.6649 was used to validate the model. The built model was a good and robust one for it passed the minimum requirement for generating a QSAR model.
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| format | Article |
| id | doaj-art-cba7957de92e4adabebc2510592998f1 |
| institution | Kabale University |
| issn | 2527-1075 |
| language | English |
| publishDate | 2020-01-01 |
| publisher | Universidade Federal de Viçosa (UFV) |
| record_format | Article |
| series | The Journal of Engineering and Exact Sciences |
| spelling | doaj-art-cba7957de92e4adabebc2510592998f12025-02-02T19:58:31ZengUniversidade Federal de Viçosa (UFV)The Journal of Engineering and Exact Sciences2527-10752020-01-016110.18540/jcecvl6iss1pp0008-0014IN SILICO ELUCIDATION OF SOME QUINOLINE DERIVATIVES WITH POTENT ANTI-BREAST CANCER ACTIVITIES.Momohjimoh Idris Ovaku0Stephen Eyije AbechGideon Adamu ShallangwaAdamu UzairuAhmadu Bello University Zaria-Nigeria. Abstract: The toxicity and high resistance to the commercially sold breast-cancer drugs have become more alarming and the demand to produce new and less toxic breast-cancer drugs arises. In silico studies was carried out on some quinoline derivatives to investigate their reported activities against breast cancer and thereby generate a model with a better activity against breast cancer. The chemical structures of the compounds were optimized using Spartan software at Density Functional Theory (DFT) level, utilizing the B3LYP/ 6-31G* basis set. Four QSAR models were generated using Multi-Linear Regression (MLR) and Genetic Function Approximation (GFA) method. Equation one was chosen as the best model based on the validation parameters. The validation parameters was found to be statistically signi?cant with square correlation coefficient (R2) of 0.9853, adjusted square correlation coef?cient ( ) of 0.9816, cross validation coefficient ( ) of 0.9727 and an external correlation coefficient square ( ) of 0.6649 was used to validate the model. The built model was a good and robust one for it passed the minimum requirement for generating a QSAR model. https://periodicos.ufv.br/jcec/article/view/8629KeywordsQSAR modelmodel validationsBreast cancerquinoline derivatives. |
| spellingShingle | Momohjimoh Idris Ovaku Stephen Eyije Abech Gideon Adamu Shallangwa Adamu Uzairu IN SILICO ELUCIDATION OF SOME QUINOLINE DERIVATIVES WITH POTENT ANTI-BREAST CANCER ACTIVITIES. The Journal of Engineering and Exact Sciences Keywords QSAR model model validations Breast cancer quinoline derivatives. |
| title | IN SILICO ELUCIDATION OF SOME QUINOLINE DERIVATIVES WITH POTENT ANTI-BREAST CANCER ACTIVITIES. |
| title_full | IN SILICO ELUCIDATION OF SOME QUINOLINE DERIVATIVES WITH POTENT ANTI-BREAST CANCER ACTIVITIES. |
| title_fullStr | IN SILICO ELUCIDATION OF SOME QUINOLINE DERIVATIVES WITH POTENT ANTI-BREAST CANCER ACTIVITIES. |
| title_full_unstemmed | IN SILICO ELUCIDATION OF SOME QUINOLINE DERIVATIVES WITH POTENT ANTI-BREAST CANCER ACTIVITIES. |
| title_short | IN SILICO ELUCIDATION OF SOME QUINOLINE DERIVATIVES WITH POTENT ANTI-BREAST CANCER ACTIVITIES. |
| title_sort | in silico elucidation of some quinoline derivatives with potent anti breast cancer activities |
| topic | Keywords QSAR model model validations Breast cancer quinoline derivatives. |
| url | https://periodicos.ufv.br/jcec/article/view/8629 |
| work_keys_str_mv | AT momohjimohidrisovaku insilicoelucidationofsomequinolinederivativeswithpotentantibreastcanceractivities AT stepheneyijeabech insilicoelucidationofsomequinolinederivativeswithpotentantibreastcanceractivities AT gideonadamushallangwa insilicoelucidationofsomequinolinederivativeswithpotentantibreastcanceractivities AT adamuuzairu insilicoelucidationofsomequinolinederivativeswithpotentantibreastcanceractivities |