In silico assay development for screening of tetracyclic triterpenoids as anticancer agents against human breast cancer cell line MCF7.
Experimental activity of a compound on cancer cell line/target is mostly analyzed in the form of percentage inhibition at different concentration gradient and time of incubation. In this study a statistical model has been developed referred as in silico assay using support vector regression model, w...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Public Library of Science (PLoS)
2014-01-01
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| Series: | PLoS ONE |
| Online Access: | http://europepmc.org/articles/PMC4218838?pdf=render |
| _version_ | 1811273344210698240 |
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| author | Om Prakash Ateeque Ahmad Vinay Kumar Tripathi Sudeep Tandon Aditya Bhusan Pant Feroz Khan |
| author_facet | Om Prakash Ateeque Ahmad Vinay Kumar Tripathi Sudeep Tandon Aditya Bhusan Pant Feroz Khan |
| author_sort | Om Prakash |
| collection | DOAJ |
| description | Experimental activity of a compound on cancer cell line/target is mostly analyzed in the form of percentage inhibition at different concentration gradient and time of incubation. In this study a statistical model has been developed referred as in silico assay using support vector regression model, which can act with change in concentration gradient and time of incubation. This model is a function of concentration gradient, treatment hour and independent components; which calculate the percentage inhibition in combination of above three components. This model is designed to screen tetracyclic triterpenoids active against human breast cancer cell line MCF7. The model has been statistically validated, checked for applicability domain and predicted results were reconfirmed by MTT assay, for example Oenotheranstrol derivatives, OenA & B. Computational SAR, target and docking studies were performed to understand the cytotoxic mechanism of action of Oenotheranstrol compounds. The proposed in silico assay model will work for specific chemical family for which it will be optimized. This model can be used to analyze growth kinetics pattern on different human cancer cell lines for designed compounds. |
| first_indexed | 2024-04-12T22:57:26Z |
| format | Article |
| id | doaj.art-fdcdaeab9c95420f85e6f618a27b2be9 |
| institution | Directory Open Access Journal |
| issn | 1932-6203 |
| language | English |
| last_indexed | 2024-04-12T22:57:26Z |
| publishDate | 2014-01-01 |
| publisher | Public Library of Science (PLoS) |
| record_format | Article |
| series | PLoS ONE |
| spelling | doaj.art-fdcdaeab9c95420f85e6f618a27b2be92022-12-22T03:13:09ZengPublic Library of Science (PLoS)PLoS ONE1932-62032014-01-01911e11104910.1371/journal.pone.0111049In silico assay development for screening of tetracyclic triterpenoids as anticancer agents against human breast cancer cell line MCF7.Om PrakashAteeque AhmadVinay Kumar TripathiSudeep TandonAditya Bhusan PantFeroz KhanExperimental activity of a compound on cancer cell line/target is mostly analyzed in the form of percentage inhibition at different concentration gradient and time of incubation. In this study a statistical model has been developed referred as in silico assay using support vector regression model, which can act with change in concentration gradient and time of incubation. This model is a function of concentration gradient, treatment hour and independent components; which calculate the percentage inhibition in combination of above three components. This model is designed to screen tetracyclic triterpenoids active against human breast cancer cell line MCF7. The model has been statistically validated, checked for applicability domain and predicted results were reconfirmed by MTT assay, for example Oenotheranstrol derivatives, OenA & B. Computational SAR, target and docking studies were performed to understand the cytotoxic mechanism of action of Oenotheranstrol compounds. The proposed in silico assay model will work for specific chemical family for which it will be optimized. This model can be used to analyze growth kinetics pattern on different human cancer cell lines for designed compounds.http://europepmc.org/articles/PMC4218838?pdf=render |
| spellingShingle | Om Prakash Ateeque Ahmad Vinay Kumar Tripathi Sudeep Tandon Aditya Bhusan Pant Feroz Khan In silico assay development for screening of tetracyclic triterpenoids as anticancer agents against human breast cancer cell line MCF7. PLoS ONE |
| title | In silico assay development for screening of tetracyclic triterpenoids as anticancer agents against human breast cancer cell line MCF7. |
| title_full | In silico assay development for screening of tetracyclic triterpenoids as anticancer agents against human breast cancer cell line MCF7. |
| title_fullStr | In silico assay development for screening of tetracyclic triterpenoids as anticancer agents against human breast cancer cell line MCF7. |
| title_full_unstemmed | In silico assay development for screening of tetracyclic triterpenoids as anticancer agents against human breast cancer cell line MCF7. |
| title_short | In silico assay development for screening of tetracyclic triterpenoids as anticancer agents against human breast cancer cell line MCF7. |
| title_sort | in silico assay development for screening of tetracyclic triterpenoids as anticancer agents against human breast cancer cell line mcf7 |
| url | http://europepmc.org/articles/PMC4218838?pdf=render |
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