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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Bibliographic Details
Published in:Structural chemistry 2021-04, Vol.32 (2), p.679-687
Main Authors: Abdulrahman, Hadiza Lawal, Uzairu, Adamu, Uba, Sani
Format: Article
Language:English
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
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Summary: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.
ISSN:1040-0400
1572-9001
DOI:10.1007/s11224-020-01608-7