Structure-based Screening of Bacopa monnieri Compounds as Potential Anti-Breast Cancer Agents

Background

Breast Cancer (BC) is a major global health concern, particularly among women, and the fatality rate is increasing. Cyclooxygenase-2 (COX-2) is a critical enzyme that is overexpressed in various human cancers, including BC. By performing efficient virtual screening of Bacopa monnieri bioactive compounds against COX-2 active sites, promising COX-2 inhibitors might be identified, leading to a novel prognostic approach in BC treatment.

Materials and Methods

The B. monnieri compounds library was produced using data from the LOTUS database, and 94 compounds were identified. The LOTUS database provided information on the molecular properties and descriptors of the selected compounds. PyRx 0.8 was used to screen the prepared compound library against the target protein COX-2.

Results

The compounds LTS0017052, LTS0104946, LTS0081157, and LTS0239184 demonstrated stronger binding to COX-2 than the positive control Celecoxib. The binding energy of the compounds LTS0017052, LTS0104946, LTS0081157, and LTS0239184 were -9.1, -8.9, -8.7, and -8.3 kcal/mol, respectively, while Celecoxib had a binding affinity of -7.4 kcal/mol. Furthermore, these compounds exhibited favorable molecular and drug-like characteristics.

Conclusion

Compounds LTS0017052, LTS0104946, LTS0081157, and LTS0239184 can be used as COX-2 inhibitor to manage BC. However, additional experimental validation is required to optimize these compounds as COX-2 inhibitor.