Spectroscopic analysis of 2-amino-1-naphthalenesulfonic acid, molecular docking, and evaluation of the electronic properties of several solvents : научное издание
Библиографическое описание:Spectroscopic analysis of 2-amino-1-naphthalenesulfonic acid, molecular docking, and evaluation of the electronic properties of several solvents : научное издание / P. Sangeetha [et al.]. - Текст : непосредственный // Spectroscopy Letters. - 2023. - Т. 56, № 6. - P. 323-342. - ISSN 0038-7010. - ISSN 1532-2289, DOI 10.1080/00387010.2023.2210208.
Аннотация:The spectral properties of 2-amino 1-naphthalene sulfonic acid were investigated using Fourier transform infrared, Raman, and ultra violet-visible techniques as well as density functional theory. Employing the distribution of potential energy, extensive analysis of vibrational spectrum assignments has been performed. Natural bond orbital was used to study the interactions between the donor and acceptor. The molecular electrostatic potential is used to quantify the visual bio-active portions of the molecule. The computed highest occupied molecular orbital and lowest unoccupied molecular orbital values for different solvents indicates the electron stimulation features. Elucidation of localized orbital locator, electron localization function, reduced density gradient, electron-hole distribution analysis, and drug-likeness are also executed. As revealed by molecular docking research, substituents that target amino acids have antiviral action.
Держатель оригинала документа:Department of Botany and Microbiology, College of Science, King Saud University, Riyadh, Saudi Arabia, Department of Natural Organic Compounds Chemistry, Institute of Chemistry and Chemical Technology, Siberian Federal University, Krasnoyarsk, Russia, Department of Physics, Arignar Anna Government Arts College, Cheyyar, Tamil Nadu, India, Department of Physics, Panimalar Engineering College, Chennai, Tamil Nadu, India, Department of Physics, Vel Tech High Tech Dr. Rangarajan Dr. Sakunthala Engineering, Chennai, Tamil Nadu, India
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