Design, synthesis, molecular modeling and DNA-binding studies of new barbituric acid derivatives

ABSTRACT: Cancer disease is developing all over the world mainly in developing countries. We should learn more about DNA–ligand interactions to design new drugs that target biological activities like transcription, replication and translation of particular genes. To understand the mechanism of action and design-specific DNA binders, the evaluation of DNA–ligand interactions is critical. Novel barbituric acid derivatives based on (benzyloxy)benzaldehydes were synthesized and evaluated as DNA-binding agents. Among products, molecular docking studies revealed that 4j and 4m have the best interactions with the ctDNA via the minor groove binding. These results were approved by the quantum mechanics calculations. The interaction profiles of the selected compound (4j and 4m) with DNA were evaluated by UV–V

SUBMITTER: Ebadi A 

PROVIDER: S-EPMC9092333 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature