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

• Published in: Polycyclic aromatic compounds Vol. 43; no. 7; pp. 5769 - 5784
• Main Authors: R, Karthick, G, Velraj, A, Karuppusamy, S, Karthikeyan
• Format: Journal Article
• Language: English
• Published: Philadelphia Taylor & Francis 09.08.2023; Taylor & Francis Ltd
• Subjects: 1,4-Dihydropyridine; Biological properties; calcium channel blocker (CCB); Calcium channel blockers; Calcium channels; Chemical synthesis; Density functional theory; Dihydropyridine; Drug development; Dynamic stability; Electrostatic properties; FT-IR; Mathematical analysis; Molecular docking; Molecular dynamics; Molecular orbitals; Molecular structure; NMR; Nuclear magnetic resonance; Optimization; Quantum chemistry; UV-Vis

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...