Direct Synthesis of Diamides from Dicarboxylic Acids with Amines Using Nb₂O₅ as a Lewis Acid Catalyst and Molecular Docking Studies as Anticancer Agents.

ABSTRACT: Several Lewis and Bronsted acid catalysts were tested for the synthesis of some targeted diamides with anticancer activity from dicarboxylic acids and amines under the same reaction condition. Among those catalysts, Nb₂O₅ showed the highest catalytic activity to the corresponding diamides. Nb₂O₅ shows water- and base-tolerant properties for which it gives the highest yield of the synthesized products. Here, we present a novel and sustainable method for the direct synthesis of diamides with anticancer activity using a reusable heterogeneous catalyst Nb₂O₅. A molecular docking study was performed for all of the synthesized compounds with various therapeutical targets of cancer and found that the human epidermal growth factor receptor (HER2) has shown a significant dock score for our synthesized products. After obtaining the best pose from molecular docking, the complex is used for molecular dynamics study by running simulations for 10 ns. The root-mean-square deviations (RMSDs) of α carbon atoms of all systems are analyzed to detect their stability. This method is effective for the direct synthesis of diamides as anticancer agents from dicarboxylic acids and amines using Nb₂O₅ as a base-tolerant heterogeneous catalyst.

SUBMITTER: Ali MA 

PROVIDER: S-EPMC8482773 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature