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Cyanoaminodihydropyridines: Quantum Chemical Calculations, Spectral Analyses and Molecular Docking Studies

Year: 2025

Type: article

Abstract: Structural and electronic studies on our previously synthesized 4a–4d were conducted at the B3LYP/6-31G(d,p) computational level. IR and NMR spectra for 4a-4d were calculated. The frontier molecular orbitals and molecular electrostatic potential map of compounds 4a–4d were calculated to further speculate on the electronic property and active sites. Molecular docking for antibacterial and antifungal activities was presented.

Source: Turkish computational and theoretical chemistry/Turkish computational and theoretical chemistry :

DOI: 10.33435/tcandtc.1704526

Authors: Michael Purushothaman, Sultan Erkan, Karuppiah Loganathan, Paul Daniel Jebaraj, Stephen Parimala Vaijayanthi

Institutions: Bharathidasan University, Sivas Cumhuriyet Üniversitesi

Topic: Synthesis and Characterization of Heterocyclic Compounds

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: diamond

Funders: Department of Science and Technology, Ministry of Science and Technology, India, Türkiye Bilimsel ve Teknolojik Araştırma Kurumu

OpenAlex ID: W4416653452

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Cites: 30

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