CYANOAMINODIHYDROPYRIDINES: QUANTUM CHEMICAL CALCULATIONS, SPECTRAL ANALYSES AND MOLECULAR DOCKING STUDIES

Year 2025, Volume: 9 Issue: 5, 125 - 137

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

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.

Keywords

Cyanoaminodihydropyridines, spectroscopic analyses, , Electron density distribution, DFT , antimicrobial and molecular docking

Supporting Institution

The numerical calculations reported in this paper were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA Resources). The authors MP, KL & DJ thank the Management and Principal of Jamal Mohamed College, for providing necessary laboratory facilities and DST-FIST sponsored Jamal Instrumentation Centre, Tiruchirappalli for spectral analysis.

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