Conformational Analysis, Spectroscopic Insights, Chemical Descriptors, ELF, LOL and Molecular Docking Studies of Potential Pyrimidine Derivative with Biological Activities

• Published in: Polycyclic aromatic compounds Vol. 42; no. 8; pp. 5160 - 5170
• Main Authors: Sheena Mary, Y., Shyma Mary, Y., Serdaroglu, Goncagül, Kaya, Savaş, Sarojini, B. K., Umamahesvari, H., Mohan, B. J.
• Format: Journal Article
• Language: English
• Published: Philadelphia Taylor & Francis 14.09.2022; Taylor & Francis Ltd
• Subjects: Chemical bonds; Chemical reactions; Conformational analysis; Depletion; DFT; Electrostatic properties; ELF; Hydrogen bonding; Hydrogen bonds; Localization; LOL; Molecular docking; Molecular orbitals; Nitrogen atoms; Perturbation; Potential energy; pyrimidine; Sulfur; thiazole

The geometry, frontier molecular orbitals, chemical reactivity, vibrational, NBO analysis and molecular docking simulations of Ethyl −2-(4-propoxybenzylidene)-7-methyl-3-oxo-5-(4-benzyloxy phenyl)-2,3-dihydro-5H-[1, 3]thiazolo[3,2-a]pyrimidine-6-carboxylate (EBPC) have been extensively studied and d...