Sagiru Hamza Abdullahi; Adamu Uzairu; Gideon Adamu Shallangwa; Sani Uba; Abdullahi Bello Umar
Abstract
The cost and duration of novel drug discovery and synthesis have been the significant drawbacks to the chemotherapeutic treatment of breast cancer. To combat these challenges, a validated ...
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The cost and duration of novel drug discovery and synthesis have been the significant drawbacks to the chemotherapeutic treatment of breast cancer. To combat these challenges, a validated QSAR model was developed to predict the inhibitive capacities of diaryl-pyridinamine analogs against the MCF-7 breast cancer cell line and to design novel derivatives with better activities. Compound 7, with the highest activity (pIC50 = 5.347) and low residual value (0.013), was embraced as the design template. Compared to the template, the designed compounds revealed better activities ranging from pIC50 = 6.06 to 7.14. The results of molecular docking studies demonstrated that the designed compounds exhibit higher binding affinities ranging from -155.9 to -181.4 cal/mol compared to the control drug: Tamoxifen (-155.2 cal/mol). The designed compounds exhibit drug-likeness and promising ADMET properties, as revealed from pharmacokinetics studies. Therefore, the aftermaths of this research could be significant in discovering new and improved anti-breast cancer agents.
