Experimental, Molecular Docking and Molecular Dynamics Investigation on Newly Synthesized Diethyl 4-(Anthracen-9-yl)-2,6-Dimethyl-1,4-Dihydropyridine-3,5-Dicarboxylate

Abstract

The novel compound diethyl 4-(anthracen-9-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (DHPA) was synthesized via the Hantzsch method. The synthesized compound was studied through FT-IR, FT-Raman, UV-Vis and NMR studies were compared with Density Functional Theory (DFT) calculations using the B3LYP exchange-correlation functional to evaluate the synthesized compound. Analyzing the molecular structure of the compound provides more biological information that aids in drug design. Quantum chemical calculations using the DFT method, such as molecular geometry optimization, vibrational assignments, frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) map, natural bond orbitals (NBO), global reactive descriptors, and local reactive descriptors, were performed to analyze the structural characteristics and biological properties of the compound. Finally, molecular docking and molecular dynamics were used to determine the binding interaction and stability of the compound in the docked site. The results from simulation studies suggest that DHPA might be an alternative calcium channel blocker drug.

Graphical Abstract

Keywords:

• 1,4-Dihydropyridine
• FT-IR
• molecular dynamics
• UV-Vis
• molecular docking
• calcium channel blocker (CCB)

Acknowledgements

The authors gratefully acknowledge IIT Madras (SAIF) for providing FT-Raman and NMR spectrometer facilities to record the spectra of the samples.

Author contributions

R. Karthick and S. Karthikeyan performed the simulation studies and A. Karuppasamy carried out synthesize of the compound. All these works are done under the guidance of Dr. G.Velraj.

Disclosure statement

The authors declare that they have no conflict of interest.

Data availability statement

The data used in this study are available from the corresponding author upon interest.