Molecular docking studies of some coumarin derivatives as anti-breast cancer agents: Computer-aided design and pharmacokinetics studies

In spite of the modern analytic and therapeutic progressions, breast cancer is still one of the leading fatality-causing diseases and the second most common cancer found in women s populace globally. In this work, more potent and safer coumarin derivatives as anti-breast cancer agents were designed via molecular docking studies and structural modification of the design template. The results of docking studies performed between 26 coumarin derivatives and the predicted VEGFR-2 active site leads to the adoption of compound 7 (docking score = -149.893 cal/mol) which is greater than that of Sorafenib (docking score = -144.289 cal/mol) as the design template. Five novel coumarin derivatives with improved binding affinities ranging from -156.185 to -171.985 cal/mol were designed by adding electron-releasing –NH2 and –OH groups which push electrons into the pyridine ring system via +I inductive effect, thereby increasing the basic character of the designed compounds and their binding affinities. Therefore, they bind more effectively with the target compared to Sorafenib. The designed derivatives demonstrate drug-likeliness and encouraging ADMET profiles as evidenced by the findings of pharmacological studies. Consequently, the outcomes of this inquiry could lead to the discovery of new and upgraded anti-breast tumor drugs.