X-ray structural analysis, quantum chemical computations, molecular docking, and molecular dynamics simulations of Diethyl 5’-amino-3,3-dibromo-2,6-dicyano1,2,3,4-tetrahydro-1,1.3,1-terphenyl 2,4-dicarboxylate

Key Points

• Analysis confirms the molecular structure through x-ray structural analysis, crucial for understanding the compound's properties.
• Molecular docking studies suggest potential interactions with biological targets, indicating pharmacological relevance.
• Quantum chemical computations reveal electronic characteristics, enhancing insights into the molecule's behavior under different conditions.
• Molecular dynamics simulations indicate stability and dynamic properties, highlighting applications in materials science and drug design.