Computational spectroscopic investigations on structural validation with IR and Raman experimental evidence, projection of ultraviolet-visible excitations, natural bond orbital interpretations, and molecular docking studies under the biological investigation on N-Benzyloxycarbonyl-L-Aspartic acid 1-Benzyl ester

• Published in: Chemical Data Collections Vol. 31; p. 100622
• Main Authors: Thirunavukkarasu, M., Balaji, G., Muthu, S., Raajaraman, B R., Ramesh, P.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.02.2021
• Subjects: Covid-19; DFT; FT-IR; Micro-Raman; Molecular docking; NBO; UV–vis; UV–vis; DFT; Covid-19; Micro-Raman; FT-IR; NBO; Molecular docking
• ISSN: 2405-8300; 2405-8300
• DOI: 10.1016/j.cdc.2020.100622

•Theoretical and experimental IR and Raman spectra for structural confirmation.•Determination of Stabilization energy and natural Lewis structures in NBO analysis.•Theoretical TD-DFT energy excitations with experimental UV–Vis electronic spectra.•Mulliken and NBO charges for UCA-FUKUI calculations.•Computational Molecular docking analysis using MEP and ESP surfaces.•The discussion has been based on DFT/B3LYP quantum computational. Experimental Fourier Transform Infra-Red spectrum and Fourier Transform Raman spectrum with Micro Raman spectrum of the N-Benzyloxycarbonyl-L-Aspartic acid 1-Benzyl Ester have been analyzed for molecular structural determination. A hybrid Becke's three-parameter technique with the Lee-Yang-Par (B3LYP) correlation method of Density functional theory (DFT) with 6–311++G(d,p) basic set was used for the investigations on quantum computational spectroscopic calculations. Chemical stabilization energy associated with hyper-conjugative interactions with polarization coefficients and natural Lewis structures were determined by Natural bond orbital analysis. Molecular dynamic simulations with global reactive descriptors were obtained by calculated Frontier molecular orbital energies. The charge density distribution has been visualized by electrostatic potential surfaces. Local reactive behaviors of the chemical compound with the graphical representation of the Fukui functions were obtained. The UltraViolet-Visible light absorptions with different electronic excitations were constructed by the method of Time-dependent DFT. Molecular docking was introduced for N-Benzyloxycarbonyl-L-Aspartic acid 1-Benzyl Ester into different proteins (1ITO, 2ZCO, 1J1J, and COVID-19 proteins). [Display omitted]