Moracin Flavonoids-based Virtual Screening Using Extended Reduced Graph Fingerprints Pharmacophore for COX-1 and PDES Targeting in Breast Cancer

Abstract

In order to create successful treatments for breast cancer, it is crucial to understand the binding interactions between flavonoids and phosphodiesterase (PDEs) and cyclooxygenase 1 (COX-1). This study uses computational methods to achieve just that. For the purpose of treating breast cancer, this study offers a thorough computational approach for finding possible COX-1 and PDEs inhibitors. Starting with the selection of bioactive compounds from the ChMBI database, the study makes use of a combination of pharmacophore-based and structural techniques. To perform molecular docking simulations with the indicated medicines, the PDB-REDO refined PDE4B2B and human COX-1 crystal structure were utilized. The binding affinities and interaction patterns of particular drugs with the COX-1 and PDEs are revealed by molecular docking simulations performed with the AutoDock program. The virtual screening results indicate that compounds with attractive interaction patterns, high binding affinities, and good structural compatibility could be good lead candidates. ADMET lab 2.0 tool for filtration was used to guarantee safety and effectiveness, offering information on the toxicity profile and pharmacokinetic characteristics of the chemical compound. Across numerous toxicity classes and endpoints, the chosen chemical, moracin C (C19H18O4), shows an anticipated inactivity and a largely good safety profile. Although immunotoxicity is anticipated, the overall low likelihood points to a comparatively modest risk. Moracin C has the potential to be developed into a medication, according to physicochemical and pharmacokinetic evaluations