TY - JOUR T1 - CYANOAMINODIHYDROPYRIDINES: QUANTUM CHEMICAL CALCULATIONS, SPECTRAL ANALYSES AND MOLECULAR DOCKING STUDIES AU - Purushothaman, Michael AU - Erkan, Sultan AU - Loganathan, Karuppiah AU - Jebaraj, Paul Daniel AU - Vaijayanthi, Stephen Parimala PY - 2025 DA - August Y2 - 2025 JF - Turkish Computational and Theoretical Chemistry JO - Turkish Comp Theo Chem (TC&TC) PB - Koray SAYIN WT - DergiPark SN - 2587-1722 SP - 125 EP - 137 VL - 9 IS - 5 LA - en AB - 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. 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