Abstract. In this article, the reactivity of the anthraquinone molecule, the electron density distribution in the molecule, the distance between the bonds, and the physicochemical parameters extracted from the root extract of the plant "Rubia tinctorum L" are studied using quantum chemical methods (DFT, PM3, , TS-DFT was performed in Gaussian 09 using the 6-31G basis set. The reactivity, bond energies, electron density distribution of the molecule were calculated, the structure was analyzed by IR spectroscopy and compared with the spectra obtained from the "Spectral Database for Organic Compounds SDBS" database. The degree of agreement between the quantum chemical calculations and the spectra obtained from the basis set was evaluated by finding the correlation coefficient by the method of least squares.
References:
1. Hamza A. A., Heeba G. H., Hassanin S. O., Elwy. (2023). Hibiscus-cisplatin combination treatment decreases liver toxicity in rats while increasing toxicity in lung cancer cells via oxidative stress-apoptosis pathway. Biomedicine & Pharmacotherapy, 165, 115148.
2. Lee, B. H., & Pan, T. M. (2013). Dimerumic acid, a novel antioxidant identified from Monascus-fermented products exerts chemoprotective effects: Mini review. Journal of functional foods, 5(1), 2-9.
3. Brkanac S. R., Gerić, M., Gajski G., Garaj-Vrhovac V., Kremer, D., Domijan A. M. (2015). Toxicity and antioxidant capacity of Frangula alnus Mill. bark and its active component emodin. Regulatory toxicology and pharmacology, 73(3), 923-929.
4. Bu Q., Jin, Y., Xu M. J., Wu L., Liang, L. F. (2022). Structurally diverse metabolites from the Ophiorrhiza japonica Bl. and their antioxidant activities in vitro and PPARα agonistic activities in silico. Molecules, 27(16), 5301.
5. Usmonova H. et al. Study of structural and electronic properties of (ZnO) n (n= 10÷ 30) nanoclusters using quantum chemical methods //central asian journal of medical and natural science. – 2022. – Т. 3. – №. 6. – С. 428-434.
6. Arzimurodova X. et al. Quantum chemical evaluation of complex formation of Co (II) ions with quercetin molecule //Central Asian Journal of Medical and Natural Science. – 2022. – V 3. – №. 3. – P. 338-344.
7. Lobo V. et al. Free radicals, antioxidants and functional foods: Impact on human health //Pharmacognosy reviews. – 2010. – V. 4. – №. 8. – P. 118.
8. Ulugboyeva G. O. et al. Amorphous silica gel as a surfactant for saponins: support, synthesis, and texture characteristics //Central Asian Journal of Medical and Natural Science. – 2023. – Т. 4. – №. 2. – С. 601-607.
9. Valko M. et al. Free radicals, metals and antioxidants in oxidative stress-induced cancer //Chemico-biological interactions. – 2006. – V. 160. – №. 1. – P. 1-40.
10. Crichton R. R., Dexter D. T., Ward R. J. Metal based neurodegenerative diseases—from molecular mechanisms to therapeutic strategies //Coordination Chemistry Reviews. – 2008. –V. 252. – №. 10-11. – P. 1189-1199.
11. Grazul M., Budzisz E. Biological activity of metal ions complexes of chromones, coumarins and flavones //Coordination chemistry reviews. – 2009. – V. 253. – №. 21-22. – P. 2588-2598.
12. Poprac P. et al. Targeting free radicals in oxidative stress-related human diseases //Trends in pharmacological sciences. – 2017. – V. 38. – №. 7. – P. 592-607.
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