Quantum Computational, Molecular structure interaction, Bonding, Spectral and Hiershfeld surface analysis of -2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-D-glucose-Anti-Hematologic cancer agent.

Abstract

ABSTRACT: The optimized structure of, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-D-glucose [2DMNCAG] known by its chemical name streptozotocin, is interpreted in the current theoretical work by vibrational assignments that were theoretically evaluated. Density functional theory was implemented to analyze the vibrational band intensity and fundamental frequencies using the B3LYP standard approach in combination with the 6-311G(d,p) basis set. The 2DMNCAG spectroscopic calculations are confirmed by using Gaussian 09 to optimize the structure, and bond parameter analysis. Molecular electrostatic potential (MESP) is used to determine the molecule's three-dimensional charge circulation area as well as its electrophilic and nucleophilic sites. The compound's stability and chemical reactivity depend on Frontier molecular orbitals. Bonding interlinkage of the fragments is done through Natural bonding orbitals (NBO). The Non-linear response properties are analysed. Using the wavefunction analysis, the compound bonding zones and weak interaction has been analysed. The absorption spectra were computationally evaluated using UV-Vis spectra with various green solvents. The molecular interactions are predicted through Hiershfeld surface analysis . The molecule's chemical shifts were estimated using the gauge-independent atomic orbital (GIAO) approach using nuclear magnetic resonance spectroscopy. The AUTODOCK program is used to perform protein-ligand binding with specific proteins which have already been processed in Tumor cells.

Keywords

• FMO
• DFT
• Hiershfeld analysis
• green solvents
• Protein-ligand docking