Screening of Potential Breast Cancer Inhibitors through Molecular Docking and Molecular Dynamics Simulation.

ABSTRACT: Cyclooxygenase-2 (COX-2) is a key enzyme involved in overexpression in several human cancerous diseases including breast cancer. By performing efficient virtual screening in a series of active molecules or compounds from the Maybridge, NCI (National Cancer Institute), and Enamine databases, potential identification of COX-2 inhibitors could lead to new prognostic strategies in the treatment of breast cancer. Based on a 50% structural similitude, compounds were chosen as the inductive model of COX-2 inhibitions from these databases. Selected compounds were filtered and tested with Lipinski's rule of five followed by absorption, distribution, metabolism, and excretion (ADME) properties. Subsequently, molecular docking was performed to achieve accuracy in screening and also to find an interac

SUBMITTER: Pandi S 

PROVIDER: S-EPMC9256436 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature