Efficient and environmentally friendly synthesis of 1,2,3-triazole derivatives via [3 + 2] cycloaddition and their potential as lung cancer inhibitors: An in silico study

Abstract

A catalyst-free one-pot synthetic approach for the synthesis of substituted 1,2,3-triazole has been described. The reaction proceeds via the simple click chemistry as well as the formation of two new C-N bonds. A wide variety of substituted 1,2,3-triazoles were obtained in good yield by using both maleimides and 1,4-naphthoquinone as coupling partners. Moreover, one of our synthesised compounds has been confirmed by single-crystal XRD analysis. Molecular docking studies with EGFR-TK receptor revealed the lowest binding energy displayed by 5ba with a binding energy of −8.8 kcal/mol. Given all the simulation data, 18 out of 20 compounds possess promising anticancer activity against the 6TFU receptor. This inhibition property is improved efficiency than the commercially available drug Gefitinib and thus can be an excellent lead compound for cancer drug discovery.

Keywords

• Excellent yield of the product
• Molecular in silico studies
• Lead compound for cancer drug discovery
• Promising anticancer activity against the 6TFU receptor