Virtual screening and docking assessment of catechin from Psidium guajava leaves as a natural therapeutic agent against breast cancer

Catechin is a strong bioactive substance that exhibits anticancer properties. This study investigates the anticancer efficacy of catechin from the leaves of Psidium guajava on breast cancer targets through in-silico analyses. The objectives of the current study were to predict the Lipinski rule of 5, examine its ADMET profile, and analyze protein-ligand interactions relevant to breast cancer progression and apoptosis regulation. The results from the in-silico analyses supported that the Catechin follows the Lipinski rule of 5 and has favourable ADMET properties. Catechin showed higher binding affinity towards Catalase, CDK4, and CDK6, as (-9.4, -8.3, and − 8.0) respectively. Catechin showed more hydrogen bond interactions with Bak, Caspase 9 and Superoxide dismutase. The findings provide compelling in-silico evidence for the anticancer potential of catechin, supporting its role as a therapeutic lead compound. Further in vitro and in vivo studies are warranted to validate these interactions and establish its clinical applicability. This study highlights catechin as a powerful herbal bioactive candidate with potential for the development of novel breast cancer therapeutics.