DFT Calculations Of Nitrophenyl Psoralen, A New Inhibiting Compound As Part Of Treatment Could Become Available To Reduce The Paralysis Induced By Botulinum

Nguyen Thi Thom, Truong Tan Trung


In the given work, the structural properties of the Nitrophenyl psoralen compound were calculated within the Density Functional Theory (DFT) method using B3LYP functional and 6-311G(d,p) as the basis set. As result, the good agreement between the theoretical and the experimental geometrical parameters (bond lengths and angles). The energy of the HOMO orbital is about -0.244 eV and the energy level of the LUMO orbital is about -0.106 eV. The HOMO-LUMO energy gap of the title compound is equal to -0.138 eV.  Additionally, the frontier molecular orbitals properties (FMOs), as well as the molecular electrostatic potential (MEP) were performed and discussed.


Nitrophenyl psoralen, DFT, Botulinum.

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C. Montecucco and G. J. Q. r. o. b. Schiavo, "Structure and function of tetanus and botulinum neurotoxins," vol. 28, no. 4, pp. 423-472, 1995.

W. Cheng, M. Land, C. Tam, D. L. Brandon, and H. J. L. Stanker, UK: InTech, "Technologies for detecting botulinum neurotoxins in biological and environmental matrices," pp. 125-144, 2016.

P. T. Bremer, M. S. Hixon, K. D. J. B. Janda, and m. chemistry, "Benzoquinones as inhibitors of botulinum neurotoxin serotype A," vol. 22, no. 15, pp. 3971-3981, 2014.

D. Caglič et al., "Identification of clinically viable quinolinol inhibitors of botulinum neurotoxin A light chain," vol. 57, no. 3, pp. 669-676, 2014.

P. T. Bremer, S. Xue, and K. D. J. C. C. Janda, "Picolinic acids as β-exosite inhibitors of botulinum neurotoxin A light chain," vol. 52, no. 84, pp. 12521-12524, 2016.

K. B. Patel et al., "Natural compounds and their analogues as potent antidotes against the most poisonous bacterial toxin," vol. 84, no. 24, 2018.

A. D. J. P. r. A. Becke, "Density-functional exchange-energy approximation with correct asymptotic behavior," vol. 38, no. 6, p. 3098, 1988.

C. Lee, W. Yang, and R. G. J. P. r. B. Parr, "Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density," vol. 37, no. 2, p. 785, 1988.

M. Frisch et al., "Gaussian 16 Rev. B. 01, Wallingford, CT," 2016.

R. Dennington, T. A. Keith, and J. M. J. S. I. S. M. K. Millam, "GaussView, version 6.0. 16," 2016.

J. S. Murray and P. J. W. I. R. C. M. S. Politzer, "The electrostatic potential: an overview," vol. 1, no. 2, pp. 153-163, 2011.

N. M. O'boyle, A. L. Tenderholt, and K. M. J. J. o. c. c. Langner, "Cclib: a library for package‐independent computational chemistry algorithms," vol. 29, no. 5, pp. 839-845, 2008.

E. J. Lien, Z.-R. Guo, R.-L. Li, and C.-T. J. J. o. p. s. Su, "Use of dipole moment as a parameter in drug–receptor interaction and quantitative structure–activity relationship studies," vol. 71, no. 6, pp. 641-655, 1982.

S. Biswal, P. S. S. Gupta, H. R. Bhat, and M. K. J. b. Rana, "Insights into the Binding Mechanism of Ascorbic Acid and Violaxanthin with Violaxanthin De-Epoxidase (VDE) and Chlorophycean Violaxanthin De-Epoxidase (CVDE) Enzymes: Docking, Molecular Dynamics, and Free Energy Analysis," 2020.

M. Hagar, H. A. Ahmed, G. Aljohani, and O. A. J. I. J. o. M. S. Alhaddad, "Investigation of some antiviral N-heterocycles as COVID 19 drug: Molecular docking and DFT calculations," vol. 21, no. 11, p. 3922, 2020.

O. Kourat et al., "Synthesis, crystal structure, Hirshfeld surface analysis, spectral characterization, reduced density gradient and nonlinear optical investigation on (E)-N'-(4-nitrobenzylidene)-2-(quinolin-8-yloxy) acetohydrazide monohydrate: A combined experimental and DFT approach," vol. 1222, p. 128952, 2020.

R. G. J. J. o. C. S. Pearson, "Chemical hardness and density functional theory," vol. 117, no. 5, pp. 369-377, 2005.

R. G. J. P. o. t. N. A. o. S. Pearson, "Absolute electronegativity and hardness correlated with molecular orbital theory," vol. 83, no. 22, pp. 8440-8441, 1986.

T. Chakraborty, K. Gazi, and D. C. J. M. P. Ghosh, "Computation of the atomic radii through the conjoint action of the effective nuclear charge and the ionization energy," vol. 108, no. 16, pp. 2081-2092, 2010.

DOI: http://dx.doi.org/10.52155/ijpsat.v25.2.2867


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