In Silico Approach Using Free Software to Optimize the Antiproliferative Activity and Predict the Potential Mechanism of Action of Pyrrolizine-Based Schiff Bases.

ABSTRACT: In the current study, a simple in silico approach using free software was used with the experimental studies to optimize the antiproliferative activity and predict the potential mechanism of action of pyrrolizine-based Schiff bases. A compound library of 288 Schiff bases was designed based on compound 10, and a pharmacophore search was performed. Structural analysis of the top scoring hits and a docking study were used to select the best derivatives for the synthesis. Chemical synthesis and structural elucidation of compounds 16a-h were discussed. The antiproliferative activity of 16a-h was evaluated against three cancer (MCF7, A2780 and HT29, IC₅₀ = 0.01-40.50 μM) and one normal MRC5 (IC₅₀ = 1.27-24.06 μM) cell lines using the MTT assay. T

SUBMITTER: Almalki FA 

PROVIDER: S-EPMC8271847 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature