Accelerated Drug Discovery through In Silico Study and Multicomponent Reactions

Abstract: The current drug discovery domain increasingly relies on efficient and cost-ef-fective synthesis methods. Conventional multi-step syntheses are often time-consuming and expensive, driving growing interest in multicomponent reactions (MCRs) as a promising alternative. MCRs enable the formation of complex, drug-like molecules in fewer steps, with higher atom economy and reduced waste. At the same time, the application of In Silico tools, whether through ligand-based or structure-based drug design (LBDD or SBDD), supports the identification of lead compounds. Therefore, the combination of MCRs and In Silico tools can significantly accelerate the drug development process. This review aims to explore the utilization of MCRs as alternative synthetic routes toward existing drugs, the development of computational chemistry, and their potential integration for the discovery of novel drug entities. The emergence of promising new compounds syn-thesized through this combined approach has been demonstrated in in-vitro studies targeting various diseases. Numerous molecules have been synthesized and shown activity as poten-tial anticancer, antiviral, and antimicrobial candidates. In the future, In Silico-aided MCR strategies could pave the way for faster, greener, and more affordable drug discovery.