Abstract
Investigation on DFT, Molecular docking, Hirshfeld surface analysis, ADME characteristics Molecular Geometry, FT-IR, MEP analysis, and UV–Vis studies of Benzotriazole oxalate (BTO) is discussed here. BTO belongs to the monoclinic system with space group P21/c. BTO is a tiny chemical that interacts well with the SARS-CoV-2, based on small molecule docking studies with the target protein. The estimated vibrational frequencies (Fourier Transforms –Infrared spectrum) of the BTO molecule are compared and it exhibits excellent agreement with the experiment. The strengthening of protein-ligand electrostatic interactions is made possible by MEP. Using a 2D fingerprint plot and Hirshfeld Surfaces, the chemical surface and hydrogen bonding interactions in the BTO crystal structure were located and examined. Density Functional Theory (DFT)-B3LYP calculations using the 6–31++G (d, p) basis set predict the optimal geometry, including the bond length and bond angle of BTO. The characteristics of absorption, distribution, metabolism, and excretion were examined using the preADMET web server.
Published Version
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