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 mu M 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.