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.

In-silico investigations on the anticancer activity of selected 2-aryloxazoline derivatives that inhibit fatty acid synthase (FASN)

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Synthesis and Biological Activity Screening of Newly Synthesized Trimethoxyphenyl-Based Analogues as Potential Anticancer Agents

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Combined experimental and computational study of Al2O3 catalyzed transamidation of secondary amides with amines

“…Amidation reactions are the most accomplished chemical processes in the pharmaceutical industry and drug discovery activities. [3][4][5][6] The world's leading pharmaceutical companies GSK, AstraZeneca and Pzer conducted a small survey of 128 drug candidate molecules, and from which, they found that around 10% of the reactions used in their synthesis involved an amide bond formation reaction. [7][8][9] A consecutive scheme for the synthesis of amides has emerged on amides and the coupling of activated carboxylic acid derivatives.…”