Synthesis, Biological Evaluation, Antiproliferative Activity, and Computational Insights of Carboxamide Derivatives: A Computational and Experimental Approach

ABSTRACT The discovery of therapeutic agents is important for cancer treatment. Although dozens of agents have been used in cancer treatments, cancer continues to be a serious disease with a high mortality rate. There is an urgent need for the discovery of new anticancer agents, especially for the long‐term treatment of prostate cancer. Thanks to the expansion of cancer‐related data, we now can synthesize new therapeutic agents using biological methods. Carboxamide derivatives ( 5a–r compounds) were synthesized as a potential anticancer agent. Cell proliferation assays showed that they had antiproliferative activity against the human prostate cancer cell line PC3, particularly at the 25 μM dose. In summary, our findings revealed that 5g–l and 5m–r groups are effective agents against the prostate cancer cell line. In conclusion, Gaussian calculations were carried out in order to investigate carboxamide derivatives ( 5a–r compounds) at the B3LYP, HF, and M062X levels, using the 6–31++g(d,p) basis set. Molecular docking calculations were carried out on a variety of proteins, including the protein that is associated with prostate cancer (PDB ID: 3RUK and 3A99). Calculations using the ADME/T method are carried out in order to investigate the potential effects and reactions of these medicines on human metabolism.