Alkaloids occupy an important position in chemistry and pharmacology. Among the various alkaloids, berberine and coralyne of the protoberberine group, sanguinarine of the benzophenanthridine group, and aristololactam-b -d-glucoside of the aristolochia group have potential to form molecular complexes with nucleic acid structures and have attracted recent attention for their prospective clinical and pharmacological utility. Sanguinarine is an alkaloid studied in the treatment of cancer cell proliferation. Found in several plants, is used in traditional medicine from several countries with Mexico and India in the natural treatment of wounds, conjunctivitis and as hallucinogen. Is a toxic quaternary ammonium salt from the group of benzylisoquinoline alkaloids. It is extracted from some plants, including bloodroot (Sanguinaria canadensis), Mexican prickly poppy (Argemone mexicana Linn) Chelidonium majus and Macleaya cordata. It is also found in the root, stem and leaves of the opium poppy but not in the capsule. Sanguinarine is a toxin that kills animal cells through its action on the Na+-K+-ATPase transmembrane protein. Due to the diverse properties of this alkaloid, via computational methods was made using quantum chemistry to try to clarify some molecular properties that characterize its main sites of action as a drug. A study was made on a molecular structure of the sanguinarine, by Molecular Mechanics, PM3, Hartree-Fock, Density Functional Theory and Møller-Plesset. For calculations a cluster of six computers was used with Prescott-256 Celeron© D processors. The first principles calculations have been performed to study the equilibrium configuration of Sanguinarine molecule. Several physical properties have been calculated, including formation enthalpies, entropies, dipole moments, and the infrared emission/absorption spectrum. The results showed that the main site of molecular interaction was determined to be the hydrogen atoms. This has a strong antioxidant potential in its structure. It probably interacts with free radicals reducing their carcinogenic effect on cells. A study of the infrared spectrum complemented the paper. Absorption peaks in the infrared spectrum at 1000 cm-1, for calculation MP2/6-31G and, 1240 and 1450 cm-1 for B3LYP/6-311G ** were obtained. The MP2 and B3LYP methods showed good results for the infrared absorption spectrum. Although the base used in the MP2 method is less accurate, compared to the B3LYP whose base xxx has more accurate and broader functionalities, they are approximately equal for frequency peaks located in the 1060.6 cm-1 and 991.1 cm-1 range.
| Published in | International Journal of Atmospheric and Oceanic Sciences (Volume 2, Issue 1) |
| DOI | 10.11648/j.ijaos.20180201.11 |
| Page(s) | 1-9 |
| Creative Commons |
This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited. |
| Copyright |
Copyright © The Author(s), 2018. Published by Science Publishing Group |
Alkaloids, Density Functional Theory (DFT), Hartree-Fock (HF), Molecular Geometry, Møller-Plesset (MP), Quantum Chemistry, PM3, Sanguinarine
| [1] | M. Lopus and D. l Panda. The benzophenanthridine alkaloid sanguinarine perturbs microtubule assembly dynamics through tubulin binding. A possible mechanism for its antiproliferative activity. The FEBS Journal Federation of European Biochemical Societies, 273(10):2139–2150, May 2006. |
| [2] | R. Gobato; D. F. G. Fedrigo and A. Gobato. Molecular geometry of alkaloids present in seeds of mexican prickly poppy. Cornell University Library. Quantitative Biology, Jul 15, 2015. arXiv:1507. 05042. |
| [3] | K. C. Godowski. Antimicrobial action of sanguinarine. J. Clin. Dent., (1):96–101, 1989. |
| [4] | T. K. Beuria; M. K. Santra and D. Panda. Sanguinarine blocks cytokinesis in bacteria by inhibiting FtsZ assembly and bundling. Biochemistry, (44):16584–16593, 2005. |
| [5] | N. Ahmad; S. Gupta; M. M. Husain; K. M. Heiskanen and H. Mukhtar. Differential anti-proliferative and apoptotic response of sanguinarine for cancer cells versus normal cells. Clin. Cancer Res., (6):6, 1424–1428, 2000. |
| [6] | J. Slaninova; E. Taborska; Bochorakoa and J. Slanina. Interaction of benzophenanthridine and protoberberine alkaloids with animal and yeast cells. Cell Biol. Toxicol., (17):51–63, 2001. |
| [7] | P. Weerasinghe; S. Hallock and A. Liepins. Bax, [b]cl-2, and [nf]-kappa[b] expression in sanguinarine induced bimodal cell death. Exp. Mol. Pathol., (71):89–98, 2001. |
| [8] | Z. Ding; S. C. Tang; P. Weerasinghe; X. Yang, A. Pater and A. Liepins. The alkaloid sanguinarine is effective against multidrug resistance in human cervical cells via bimodal cell death. Biochem. Pharmacol, (63):1415–1421, 2002. |
| [9] | V. M. Adhami; M. H. Aziz; H. Mukhtar and N. Ahmad. Activation of prodeath Bcl-2 family proteins and mitochondrial apoptosis pathway by sanguinarine in immortalized human HaCaT keratinocytes. Clin. Cancer Res., (9):3176–3182, 2003. |
| [10] | V. M. Adhami; M. H. Aziz; S. R. Reagan-[S]haw; M. Nihal; H. Mukhtar and N. Ahmad. Sanguinarine causes cell cycle blockade and apoptosis of human prostate carcinoma cells via modulation of cyclin kinase inhibitor-cyclin-cyclin-dependent kinase machinery. Mol. Cancer Ther., (3):933–940, 2004. |
| [11] | A. Vogt; A. Tamewitz, J. Skoko; R. P. Sikorski; K. A. Giuliano and J. S. Lazo. The benzocphenanthridine alkaloid, sanguinarine, is a selective, cell-active inhibitor of mitogen-activated protein kinase phosphatase-1. J. Biol. Chem., (280):19078–19086, 2005. |
| [12] | J. P. Eun and G. Y. Koh. Suppression of angiogenesis by the plant alkaloid, sanguinarine. Biochem. Biophys. Res. Commun., (317):618–624, 2004. |
| [13] | M. P & U. J. Dvorak et al.. Differential effects of selected natural compounds with anti-inflammatory activity on the glucocorticoid receptor and [nf]-kappa[b] in [h]e[l]a cells. Chem. Biol. Interact., (159):117–128, 2006. |
| [14] | M. Maiti and G. S. Kumar. Molecular aspects on the interaction of protoberberine, benzophenanthridine, and aristolochia group of alkaloids with nucleic acid structures and biological perspectives. Medicinal Research Reviews, 27(5):649–695, September 2007. |
| [15] | M. Monforte-Gonzalez; C. Guízar-Gonzalez; K. Trujillo-Villanueva and F. Vazquez-Flota. Sanguinarine and Dihydrosanguinarine Accumulation in Argemone mexicana (l) Cell Suspension Cultures Exposed to Yeast Extract. J. Mex. Chem. Soc., 56(1):19–22, 2012. Sociedad Qu´ımica de Mexico´. ISSN 1870-249X. |
| [16] | R. Gobato; A. Gobato and D. F. G. Fedrigo. Inorganic arrangement crystal beryllium, lithium, selenium and silicon. In XIX Semana da Física. Simposio Comemorativo dos 40 anos do Curso de Física da Universidade Estadual de Londrina, Universidade Estadual de Londrina (UEL): Londrina, Brasil, 2014. |
| [17] | R. Gobato; D. F. G. Fedrigo and A. Gobato. Allocryptopine, Berberine, Chelerythrine, Copsitine, Dihydrosanguinarine, Protopine and Sanguinarine. Molecular geometry of the main alkaloids found in the seeds of Argemone mexicana Linn. Parana J. Sci. Edu., 1(2):7–16, December 2015. |
| [18] | R. Gobato; D. F. G. Fedrigo and A. Gobato. Avro: key component of Lockheed X-35. Parana J. Sci. Educ., 1(2):1–6, December 2015. |
| [19] | R. Gobato; A. Gobato and D. F. G. Fedrigo. Inorganic arrangement crystal beryllium, lithium, selenium and silicon. Cornell University Library. arXiv. org, Atomic and Molecular Clusters (physics. atm-clus); Materials Science (cond-mat. mtrl-sci). Aug 01, 2015. |
| [20] | R. Gobato; D. F. G. Fedrigo and A. Gobato. LOT-G3: Plasma Lamp, Ozonator and Cw Transmitter. Ciencia e Natura, 38(1), 2016. |
| [21] | R. Gobato. Matter and energy in a non-relativistic approach amongst the mustard seed and the faith. A metaphysical conclusion. Parana J. Sci. Educ., 2(3):1–14, March 2016. |
| [22] | R. Gobato; A. Gobato and D. F. G. Fedrigo. Harnessing the energy of ocean surface waves by Pelamis System. Parana J. Sci. Educ., 2(2):1–15, February 2016. |
| [23] | R. Gobato; A. Gobato and D. F. G. Fedrigo. Study of the molecular electrostatic potential of D-Pinitol an active hypoglycemic principle found in Spring flower Three Marys (Bougainvillea species) in the Mm+ method. Parana J. Sci. Educ., 2(4):1–9, May 2016. |
| [24] | R. Gobato; A. Gobato and D. F. G. Fedrigo. Mathematics for input space probes in the atmosphere of Gliese 581d. Parana J. Sci. Educ., 2(5):6–13, July 2016. |
| [25] | A. Gobato R. Gobato and D. F. G. Fedrigo. Study of tornadoes that have reached the state of Parana. Parana J. Sci. Educ., 2(1):1–27, 2016 2016. |
| [26] | R. Gobato. Study of the molecular geometry of Caramboxin toxin found in star flower (Averrhoa carambola L.). Parana J. Sci. Educ., 3(1):1–9, January 2017. |
| [27] | R. Gobato and M. Simões F. Alternative Method of RGB Channel Spectroscopy Using a CCD Reader. Ciencia e Natura, 39(2), 2017. |
| [28] | R. Gobato and A. Heidari. Calculations Using Quantum Chemistry for Inorganic Molecule Simulation BeLi2SeSi. Science Journal of Analytical Chemistry, 5(5):76–85, September 2017. |
| [29] | M. R. R. Gobato; R. Gobato and A. Heidari. Planting of Jaboticaba Trees for Landscape Repair of Degraded Area. Landscape Architecture and Regional Planning, 3(1):1–9, March Jan. 18, 2018. |
| [30] | I. N. Levine. Quantum Chemistry. Pearson Education (Singapore) Pte. Ltd., Indian Branch, 482 F. I. E. Patparganj, Delhi 110 092, India, 5th ed. edition, 2003. |
| [31] | E. Eliav. Elementary introduction to Molecular Mechanics and Dynamics, Jun 2013. |
| [32] | Thomas W. Shattuck. Colby College Molecular Mechanics Tutorial. Department of Chemistry, Colby College, Waterville, Maine 04901, September 2008. |
| [33] | W. D. Cornell; P. Cieplak; C. I. Bayly; I. R. Gould; K. M. Merz Jr.; D. M. Ferguson; D. C. Spellmeyer; T. Fox; J. W. Caldwell and P. A. Kollman. A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules. J. Am. Chem. Soc., 117:5179–5197, 1995. |
| [34] | W. J. Hehre. A Guide to Molecular Mechanics and Quantum Chemical Calculations, Wavefunction. Inc., Irvine, CA, 2003. |
| [35] | R. Gobato. Benzocaína, um estudo computacional. Master’s thesis, Universidade Estadual de Londrina (UEL), 2008. |
| [36] | R. Gobato; A. Gobato and D. F. G. Fedrigo. Molecular electrostatic potential of the main monoterpenoids compounds found in oil Lemon Tahiti - (Citrus Latifolia Var Tahiti). Parana J. Sci. Educ.,, 1(1):1–10, Nov. 2015. |
| [37] | R. Gobato; D. F. G. Fedrigo and A. Gobato. Allocryptopine, Berberine, Chelerythrine, Copsitine Dihydrosanguinarine, Protopine and Sanguinarine. Molecular geometry of the main alkaloids found in the seeds of Argemone Mexicana Linn. Parana J. Sci. Educ., 1(2):7–16, Dec. 2015. |
| [38] | A. Szabo and N. S. Ostlund. Modern Quantum Chemistry. Dover Publications, New York, 1989. |
| [39] | K. Ohno; K. Esfarjani and Y. Kawazoe. Computational Material Science. Springer-Verlag, Berlin, 1999. |
| [40] | K. Wolfram and M. C. Hothausen. Introduction to DFT for Chemists. John Wiley & Sons, Inc. New York, 2nd ed. edition, 2001. |
| [41] | P. Hohenberg and W. Kohn. Inhomogeneous Electron Gas. Phys. Rev., (136):B864–B871, 1964. |
| [42] | W. Kohn and L. J. Sham. Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev., (140): A1133, 1965. |
| [43] | J. M. Thijssen. Computational Physics. Cambridge University Press, Cambridge, 2001. |
| [44] | J. P. Perdew; M. Ernzerhof and K. Burke. Rationale for mixing exact exchange with density functional approximations. J. Chem. Phys., 105(22):9982–9985, 1996. |
| [45] | K. Kim and K. D. Jordan. Comparison of Density Functional and MP2 Calculations on the Water Monomer and Dimer. J. Phys. Chem., 40(98):10089–10094, 1994. |
| [46] | P. J. Stephens; F. J. Devlin; C. F. Chabalowski and M. J. Frisch. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields. J. Phys. Chem., 45(98):11623–11627, 1994. |
| [47] | A. D. Becke. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A., 38(6):3098–3100, 1988. |
| [48] | C. Lee; W. Yang and R. G. Parr. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B, 37(2):785–789, 1988. |
| [49] | S. H. Vosko; L. Wilk and M. Nusair. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Can. J. Phys., 58(8):1200–1211, 1980. |
| [50] | A. D. Becke. Density-functional thermochemistry. The role of exact exchang. J. Chem. Phys., 98(7):5648–5652, 1993. |
| [51] | M. S. Gordon et al. General Atomic and Molecular Electronic Structure System (GAMESS). J. Comput. Chem., 14:1347–1363, 1993. |
| [52] | J. B. Foresman and Æleen Frisch. Exploring Chemistry with Electronic Structure Methods. Gaussian, Inc. Pittsburgh, PA, 2nd ed edition, 1996. |
| [53] | L. Mainali; D. R. Mishra and M. M. Aryal. First Principles Calculations to Study the Equilibrium Configuration of Ozone Molecule. Department of Biophysics. Medical College of Wisconsin. 8701 Watertown Plank Road. Milwaukee, WI 53226. |
| [54] | J. P. Lowe and K. A. Peterson. Quantum Chemistry. Elsevier Inc., 3th, San Diego, CA, USA. Theobalds Road, London WC1X 8RR, UK. 2006. |
| [55] | J. J. W. McDouall. Computational Quantum Chemistry. Molecular Structure and Properties in Silico. The Royal Society of Chemistry, Thomas Graham House, Science Park, Milton Road, Cambridge CB4 0WF, UK, 2013. |
| [56] | CC BY-NC-SA 3.0. Creative commons. Wikipedia, The Free Encyclopedia, May 2016. |
| [57] | M. J. Frisch; G. Scalmani; T. Vreven and G. Zheng. Analytic second derivatives for semiempirical models based on MNDO. Mol. Phys., 2009. |
| [58] | W. Thiel and A. A. Voityuk. Extension of MNDO to d orbitals: Parameters and results for the second-row elements and for the zinc group. J. Phys. Chem., (100):616–26, 1996. |
| [59] | W. Thiel and A. A. Voityuk. Extension of the MNDO formalism to d orbitals: Integral approximations and preliminary numerical results. Theor. Chem. Acc., (81):391–404, 1992. |
| [60] | J. J. P. Stewart. Optimization of parameters for semiempirical methods. I. Methods. J. Comp. Chem., (10):209–20, 1989. |
| [61] | J. J. P. Stewart. Optimization of parameters for semiempirical methods. II. Applications. J. Comp. Chem., (10):221–64, 1989. |
| [62] | W. Yang C. Lee and R. G. Parr. Phys. Rev. B, 37:785–789, 1988. |
| [63] | E. Polak. Computational Methods in Optimization, v. 77. Elsevier, 111 Fifth Av., New York, New York 10003, 1971. |
| [64] | Anthony K. Rappe and Carla J. Casewit. Molecular Mechanics Across Chemistry. University Science Books, 55D Gate Five Road, Sausalito, CA 94965, 1952(1997). |
| [65] | Computational Chemistry Software. Hyperchem 7.5 Evaluation. Hypercube, Inc., 2003. |
| [66] | R. Dennington; T. Keith and J. Millam. Gaussview, Version 5, 2009. |
| [67] | A. C. Santos and P. Adkilen. The Alkaloids of Argemone Mexicana. Journal of the American Chemical Society, 54(7):2923–2924, 1932. |
| [68] | B. J. R. Pitts and L. R. Meyerson. Inhibition of Na, K-ATPase Activity and Ouabain Binding by Sanguinarine. Drug Development Research, 1(1):43–49, 1981. |
| [69] | Das M. and S. K. Khanna. Clinicoepidemiological, Toxicological, and Safety Evaluation Studies on Argemone Oil. Critical Reviews in Toxicology, 27(3):273–297, 1997. |
| [70] | J. J. Cienki and L. Zaret. An Internet Misadventure: Bloodroot Salve Toxicity. The Journal of Alternative and Complementary Medicine, 16(10): 1125–1127, 2010. |
| [71] | Farmakologiya i Toksikologiya, v. 29. PMID, 1966. p. 76. |
| [72] | Arzneimittel-Forschung. Drug Research, v. 10. PMID, 1960. p. 135. |
| [73] | J. Berdy´ et al. Handbook of Antibiotic Compounds, v. I-X. Boca Raton, Florida, USA, 1980-1982. p. 195. |
| [74] |
NCBI. PubChem. PubChem Compound. NCBI. National Center for Biotechnology Information. |
| [75] | The Merck Index. p. 65. Rahway: Merck & Co, 10th ed. edition, 1983. |
| [76] | M. D. Hanwell; D. E. Curtis; D. C. Lonie; T. Vandermeersch; E. Zurek and G. R. Hutchison. Avogadro: an advanced semantic chemical editor, visualization, and analysis platform. J. Cheminform, 17(4), Aug. 13, 2012. |
| [77] | W. J. Hehre; R. F. Stewart and J. A. Pople. Self-Consistent Molecular Orbital Methods. Use of Gaussian expansions of Slater-type atomic orbitals. J. Chem. Phys., (51):2657–64, 1969. |
APA Style
Ricardo Gobato, Alireza Heidari. (2018). Infrared Spectrum and Sites of Action of Sanguinarine by Molecular Mechanics and ab initio Methods. International Journal of Atmospheric and Oceanic Sciences, 2(1), 1-9. https://doi.org/10.11648/j.ijaos.20180201.11
ACS Style
Ricardo Gobato; Alireza Heidari. Infrared Spectrum and Sites of Action of Sanguinarine by Molecular Mechanics and ab initio Methods. Int. J. Atmos. Oceanic Sci. 2018, 2(1), 1-9. doi: 10.11648/j.ijaos.20180201.11
AMA Style
Ricardo Gobato, Alireza Heidari. Infrared Spectrum and Sites of Action of Sanguinarine by Molecular Mechanics and ab initio Methods. Int J Atmos Oceanic Sci. 2018;2(1):1-9. doi: 10.11648/j.ijaos.20180201.11
Share This Article
Twitter
Linked In
Facebook
Copy
Download@article{10.11648/j.ijaos.20180201.11,
author = {Ricardo Gobato and Alireza Heidari},
title = {Infrared Spectrum and Sites of Action of Sanguinarine by Molecular Mechanics and ab initio Methods},
journal = {International Journal of Atmospheric and Oceanic Sciences},
volume = {2},
number = {1},
pages = {1-9},
doi = {10.11648/j.ijaos.20180201.11},
url = {https://doi.org/10.11648/j.ijaos.20180201.11},
eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijaos.20180201.11},
abstract = {Alkaloids occupy an important position in chemistry and pharmacology. Among the various alkaloids, berberine and coralyne of the protoberberine group, sanguinarine of the benzophenanthridine group, and aristololactam-b -d-glucoside of the aristolochia group have potential to form molecular complexes with nucleic acid structures and have attracted recent attention for their prospective clinical and pharmacological utility. Sanguinarine is an alkaloid studied in the treatment of cancer cell proliferation. Found in several plants, is used in traditional medicine from several countries with Mexico and India in the natural treatment of wounds, conjunctivitis and as hallucinogen. Is a toxic quaternary ammonium salt from the group of benzylisoquinoline alkaloids. It is extracted from some plants, including bloodroot (Sanguinaria canadensis), Mexican prickly poppy (Argemone mexicana Linn) Chelidonium majus and Macleaya cordata. It is also found in the root, stem and leaves of the opium poppy but not in the capsule. Sanguinarine is a toxin that kills animal cells through its action on the Na+-K+-ATPase transmembrane protein. Due to the diverse properties of this alkaloid, via computational methods was made using quantum chemistry to try to clarify some molecular properties that characterize its main sites of action as a drug. A study was made on a molecular structure of the sanguinarine, by Molecular Mechanics, PM3, Hartree-Fock, Density Functional Theory and Møller-Plesset. For calculations a cluster of six computers was used with Prescott-256 Celeron© D processors. The first principles calculations have been performed to study the equilibrium configuration of Sanguinarine molecule. Several physical properties have been calculated, including formation enthalpies, entropies, dipole moments, and the infrared emission/absorption spectrum. The results showed that the main site of molecular interaction was determined to be the hydrogen atoms. This has a strong antioxidant potential in its structure. It probably interacts with free radicals reducing their carcinogenic effect on cells. A study of the infrared spectrum complemented the paper. Absorption peaks in the infrared spectrum at 1000 cm-1, for calculation MP2/6-31G and, 1240 and 1450 cm-1 for B3LYP/6-311G ** were obtained. The MP2 and B3LYP methods showed good results for the infrared absorption spectrum. Although the base used in the MP2 method is less accurate, compared to the B3LYP whose base xxx has more accurate and broader functionalities, they are approximately equal for frequency peaks located in the 1060.6 cm-1 and 991.1 cm-1 range.},
year = {2018}
}
TY - JOUR T1 - Infrared Spectrum and Sites of Action of Sanguinarine by Molecular Mechanics and ab initio Methods AU - Ricardo Gobato AU - Alireza Heidari Y1 - 2018/05/21 PY - 2018 N1 - https://doi.org/10.11648/j.ijaos.20180201.11 DO - 10.11648/j.ijaos.20180201.11 T2 - International Journal of Atmospheric and Oceanic Sciences JF - International Journal of Atmospheric and Oceanic Sciences JO - International Journal of Atmospheric and Oceanic Sciences SP - 1 EP - 9 PB - Science Publishing Group SN - 2640-1150 UR - https://doi.org/10.11648/j.ijaos.20180201.11 AB - Alkaloids occupy an important position in chemistry and pharmacology. Among the various alkaloids, berberine and coralyne of the protoberberine group, sanguinarine of the benzophenanthridine group, and aristololactam-b -d-glucoside of the aristolochia group have potential to form molecular complexes with nucleic acid structures and have attracted recent attention for their prospective clinical and pharmacological utility. Sanguinarine is an alkaloid studied in the treatment of cancer cell proliferation. Found in several plants, is used in traditional medicine from several countries with Mexico and India in the natural treatment of wounds, conjunctivitis and as hallucinogen. Is a toxic quaternary ammonium salt from the group of benzylisoquinoline alkaloids. It is extracted from some plants, including bloodroot (Sanguinaria canadensis), Mexican prickly poppy (Argemone mexicana Linn) Chelidonium majus and Macleaya cordata. It is also found in the root, stem and leaves of the opium poppy but not in the capsule. Sanguinarine is a toxin that kills animal cells through its action on the Na+-K+-ATPase transmembrane protein. Due to the diverse properties of this alkaloid, via computational methods was made using quantum chemistry to try to clarify some molecular properties that characterize its main sites of action as a drug. A study was made on a molecular structure of the sanguinarine, by Molecular Mechanics, PM3, Hartree-Fock, Density Functional Theory and Møller-Plesset. For calculations a cluster of six computers was used with Prescott-256 Celeron© D processors. The first principles calculations have been performed to study the equilibrium configuration of Sanguinarine molecule. Several physical properties have been calculated, including formation enthalpies, entropies, dipole moments, and the infrared emission/absorption spectrum. The results showed that the main site of molecular interaction was determined to be the hydrogen atoms. This has a strong antioxidant potential in its structure. It probably interacts with free radicals reducing their carcinogenic effect on cells. A study of the infrared spectrum complemented the paper. Absorption peaks in the infrared spectrum at 1000 cm-1, for calculation MP2/6-31G and, 1240 and 1450 cm-1 for B3LYP/6-311G ** were obtained. The MP2 and B3LYP methods showed good results for the infrared absorption spectrum. Although the base used in the MP2 method is less accurate, compared to the B3LYP whose base xxx has more accurate and broader functionalities, they are approximately equal for frequency peaks located in the 1060.6 cm-1 and 991.1 cm-1 range. VL - 2 IS - 1 ER -
Information
Email: