26 March 2024 | N. Elangovan, Natarajan Arumugam, Abdulrahman I. Almansour, Shanty Mathew, Sinouvassane Djearamane, Ling Shing Wong, Saminathan Kayrohaman
This study reports the synthesis, characterization, and analysis of a cytosine derivative, (E)-4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino) pyrimidin-2(1H)-one (C5NV). The compound was synthesized through a condensation reaction between cytosine and 5-nitrovanilline. Structural characteristics were determined using DFT calculations with the WB97XD/cc-pVDZ basis set. Vibrational frequencies were calculated and compared to experimental values. The electronic properties of C5NV were investigated using TD-DFT in gas and solvent phases. Fluorescence studies revealed three distinct wavelengths, indicating optical material properties. Frontier molecular orbital (FMO) and molecular electrostatic potential (MEP) analyses were conducted, along with electron localized functions (ELF) and localized orbital locators (LOL) to identify orbital positions. Non-covalent interactions were analyzed using reduced density gradients (RDGs). Molecular docking studies showed a binding energy of -7.92 kcal/mol between C5NV and 2XNF protein.
The compound exhibits van der Waals interactions in both monomeric and dimeric states. The UV-Vis results show excitation energies and absorption maxima. The band gap energy is 2.73 eV across all solvents, suggesting similarity to a drug substance. The MEP study identified electrophilic regions, indicating potential bioactivity. Donor-acceptor interactions within the monomer molecule were analyzed, with stabilization energy of 37.03 kcal/mol for the transition bond π(C1-C6). The molecular docking binding energy was determined to be -7.92 kcal/mol. The study provides insights into the physical, chemical, and biological properties of C5NV, highlighting its potential applications in optoelectronics, telecommunications, and biological research.This study reports the synthesis, characterization, and analysis of a cytosine derivative, (E)-4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino) pyrimidin-2(1H)-one (C5NV). The compound was synthesized through a condensation reaction between cytosine and 5-nitrovanilline. Structural characteristics were determined using DFT calculations with the WB97XD/cc-pVDZ basis set. Vibrational frequencies were calculated and compared to experimental values. The electronic properties of C5NV were investigated using TD-DFT in gas and solvent phases. Fluorescence studies revealed three distinct wavelengths, indicating optical material properties. Frontier molecular orbital (FMO) and molecular electrostatic potential (MEP) analyses were conducted, along with electron localized functions (ELF) and localized orbital locators (LOL) to identify orbital positions. Non-covalent interactions were analyzed using reduced density gradients (RDGs). Molecular docking studies showed a binding energy of -7.92 kcal/mol between C5NV and 2XNF protein.
The compound exhibits van der Waals interactions in both monomeric and dimeric states. The UV-Vis results show excitation energies and absorption maxima. The band gap energy is 2.73 eV across all solvents, suggesting similarity to a drug substance. The MEP study identified electrophilic regions, indicating potential bioactivity. Donor-acceptor interactions within the monomer molecule were analyzed, with stabilization energy of 37.03 kcal/mol for the transition bond π(C1-C6). The molecular docking binding energy was determined to be -7.92 kcal/mol. The study provides insights into the physical, chemical, and biological properties of C5NV, highlighting its potential applications in optoelectronics, telecommunications, and biological research.