Abstract

Breast cancer is one of the extensively diagnosed cancers and the leading cause of women’s cancer mortality globally. The adverse side effect and high cost of current breast cancer treatment as well as the length of time associated with the wet lab experimental methods for anti-breast cancer drug discovery makes it difficult for patients to access affordable breast cancer treatments; hence the need for Chemists to propose new potential drug candidates against breast cancer with milder side effects and whose development is less time-consuming and cost effective. Molecular docking and Density functional theory (DFT) studies, in combination with Drug-likeness and Pharmacokinetics (ADMET) predictions were utilized to examine the potency of ten (10) novel derivatives of 2-(2-methyl-1,5-diaryl-1H-pyrrol-3-yl)-2-oxo-N-(pyridin-3-yl) acetamide as potential anti-breast cancer agents with reference to the Tamoxifen Standard drug (an FDA approved drug for the treatment of breast cancer). Most of the compounds were found to have better docking scores than the control drug (Tamoxifen, Mol. Dock score = −576.584 KJ mol-1). Compounds A4, A5 and A11 (with Mol. Dock scores -647.754, -663.160 and -605.082 KJ mol-1 respectively), which were found to be stable based of DFT studies, and whose predicted drug-likeness and pharmacokinetics properties were within the acceptable optimal requirements for drug development, emerged as the most effective compounds with better anti-breast cancer capacity than tamoxifen standard drug and are therefore proposed as potential anti-breast cancer drug candidates.