Computer modeling of some anti-breast cancer compounds
The research was aimed at exploring the biological activities of novel series of β-lactam derivatives against MCF-7 breast cancer cell lines via computer modeling such as quantitative structure-activity relationship (QSAR), designing new compounds and analyzing the drug likeliness of designed compou...
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| Veröffentlicht in: | Structural chemistry 2021-04, Vol.32 (2), p.679-687 |
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| creator | Abdulrahman, Hadiza Lawal Uzairu, Adamu Uba, Sani |
| description | The research was aimed at exploring the biological activities of novel series of β-lactam derivatives against MCF-7 breast cancer cell lines via computer modeling such as quantitative structure-activity relationship (QSAR), designing new compounds and analyzing the drug likeliness of designed compounds. The QSAR model was highly robust as it also conforms to the least minimum requirement for QSAR model from the statistical assessments with a correlation coefficient squared (
R
2
) of 0.8706, correlation coefficient adjusted squared (
R
2
adj
) of 0.8411, and cross-validation coefficient (
Q
2
) of 0.7844. The external validation of
R
2
pred
was calculated as 0.6083 for model 4. The model parameters (MATS5i and MATS1s) were used in designing new derivative compounds with higher potency against estrogen-positive breast cancer. The pharmacokinetics test on the restructured compounds revealed that all the compounds passed the drug likeness test and they could further proceed to clinical trials. These reveal a breakthrough in medicine, in the research for breast cancer drug with higher effectiveness against the MCF-7 cell line. |
| doi_str_mv | 10.1007/s11224-020-01608-7 |
| format | Article |
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R
2
) of 0.8706, correlation coefficient adjusted squared (
R
2
adj
) of 0.8411, and cross-validation coefficient (
Q
2
) of 0.7844. The external validation of
R
2
pred
was calculated as 0.6083 for model 4. The model parameters (MATS5i and MATS1s) were used in designing new derivative compounds with higher potency against estrogen-positive breast cancer. The pharmacokinetics test on the restructured compounds revealed that all the compounds passed the drug likeness test and they could further proceed to clinical trials. These reveal a breakthrough in medicine, in the research for breast cancer drug with higher effectiveness against the MCF-7 cell line.</description><identifier>ISSN: 1040-0400</identifier><identifier>EISSN: 1572-9001</identifier><identifier>DOI: 10.1007/s11224-020-01608-7</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Amides ; Biotechnology ; Breast cancer ; Chemistry ; Chemistry and Materials Science ; Computer Applications in Chemistry ; Correlation coefficients ; Estrogens ; Modelling ; Original Research ; Physical Chemistry ; Theoretical and Computational Chemistry</subject><ispartof>Structural chemistry, 2021-04, Vol.32 (2), p.679-687</ispartof><rights>The Author(s) 2020</rights><rights>The Author(s) 2020. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c363t-c0206b23701952d4b43ac973179396113cb10a331cb70715c97b6289ad158b7f3</citedby><cites>FETCH-LOGICAL-c363t-c0206b23701952d4b43ac973179396113cb10a331cb70715c97b6289ad158b7f3</cites><orcidid>0000-0001-5086-2344</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s11224-020-01608-7$$EPDF$$P50$$Gspringer$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s11224-020-01608-7$$EHTML$$P50$$Gspringer$$Hfree_for_read</linktohtml><link.rule.ids>314,780,784,27922,27923,41486,42555,51317</link.rule.ids></links><search><creatorcontrib>Abdulrahman, Hadiza Lawal</creatorcontrib><creatorcontrib>Uzairu, Adamu</creatorcontrib><creatorcontrib>Uba, Sani</creatorcontrib><title>Computer modeling of some anti-breast cancer compounds</title><title>Structural chemistry</title><addtitle>Struct Chem</addtitle><description>The research was aimed at exploring the biological activities of novel series of β-lactam derivatives against MCF-7 breast cancer cell lines via computer modeling such as quantitative structure-activity relationship (QSAR), designing new compounds and analyzing the drug likeliness of designed compounds. The QSAR model was highly robust as it also conforms to the least minimum requirement for QSAR model from the statistical assessments with a correlation coefficient squared (
R
2
) of 0.8706, correlation coefficient adjusted squared (
R
2
adj
) of 0.8411, and cross-validation coefficient (
Q
2
) of 0.7844. The external validation of
R
2
pred
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R
2
) of 0.8706, correlation coefficient adjusted squared (
R
2
adj
) of 0.8411, and cross-validation coefficient (
Q
2
) of 0.7844. The external validation of
R
2
pred
was calculated as 0.6083 for model 4. The model parameters (MATS5i and MATS1s) were used in designing new derivative compounds with higher potency against estrogen-positive breast cancer. The pharmacokinetics test on the restructured compounds revealed that all the compounds passed the drug likeness test and they could further proceed to clinical trials. These reveal a breakthrough in medicine, in the research for breast cancer drug with higher effectiveness against the MCF-7 cell line.</abstract><cop>New York</cop><pub>Springer US</pub><doi>10.1007/s11224-020-01608-7</doi><tpages>9</tpages><orcidid>https://orcid.org/0000-0001-5086-2344</orcidid><oa>free_for_read</oa></addata></record> |
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| subjects | Amides Biotechnology Breast cancer Chemistry Chemistry and Materials Science Computer Applications in Chemistry Correlation coefficients Estrogens Modelling Original Research Physical Chemistry Theoretical and Computational Chemistry |
| title | Computer modeling of some anti-breast cancer compounds |
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