This work is licensed under a Creative Commons Attribution 4.0 International License.
Investigation of Guanidine-Curcumin Complex based on Quantum Chemicals, Pharmacokinetics and Molecular Docking Simulation against Breast Cancer: A Theoretical Approach
Corresponding Author(s) : Asath Bahadur Sultan
Asian Journal of Chemistry,
Vol. 35 No. 5 (2023): Vol 35 Issue 5, 2023
Abstract
The breast cancer is the foremost reason for cancer death rates and incidence globally in women. Combinatorial therapy is a significant practice in the cancer treatment process. The combination of two molecules appears efficient and inhibits a variety of cancer-causing mechanisms. In present investigation, combination of guanidine and curcumin was employed as a synergistic drug against the breast cancer. Firstly, the combined structure of guanidine-curcumin was built and the structure was optimized through density functional computation in B3LYP/6-311++G (d,p) level. The electronic spectrum observed in CAM-B3LYP with same basis set and the transition observed was π→π*. The chemical reactivity and structural stability of guanidine-curcumin was evaluated through molecular orbitals and molecular electrostatic potential. The energy gap calculated for the complex structure was 3.45963 eV, which confirms the better reactivity of the complex. The atomic charges of each atom associated with the complex was assessed through Mulliken charge distribution. Further, the breast cancer inhibitory potential of guanidine-curcumin complex was evaluated through in silico molecular docking studies. The docking simulation showed that the complex structure has good binding ability against target breast tumor proteins when compared with standard drug. The physico-chemical, absorption, metabolism, distribution, excretion and toxicity characteristics of complex structure exhibited the drug-likeness properties and showed its safety feature. These, in silico findings will be beneficial for further in vitro and in vivo studies against breast cancer.
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- M. Priya, A. Zochedh, K. Arumugam and A.B. Sultan, Chemistry Africa, 6, 287 (2022); https://doi.org/10.1007/s42250-022-00508-z
- A. Zochedh, M. Priya, C. Chakaravarthy, A.B. Sultan and T. Kathiresan, Polycycl. Arom. Compds., (2022); https://doi.org/10.1080/10406638.2022.2118332
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- LIGAND Design, Pharmacophore and Ligand-based Design with Biovia Discovery Studio®, BIOVIA, California (2014).
- A. Zochedh, M. Priya, A. Shunmuganarayanan, A.B. Sultan and T. Kathiresan, J. Mol. Struct., 1282, 135113 (2023);
- https://doi.org/10.1016/j.molstruc.2023.135113
- U. Norinder and C.A.S. Bergström. ChemMedChem, 1, 920 (2006); https://doi.org/10.1002/cmdc.200600155
- K.R. Sharmili Banu, I.M. Priya and A.S. Azar Zochedh, Asian J. Biotechnol. Genetic Eng., 5, 9 (2022).
- K. Chandran, D.I. Shane, A. Zochedh, A.B. Sultan and T. Kathiresan, In Silico Pharmacol., 10, 14 (2022); https://doi.org/10.1007/s40203-022-00130-4
- L.L.G. Ferreira and A.D. Andricopulo, Drug Discov. Today, 24, 1157 (2019); https://doi.org/10.1016/j.drudis.2019.03.015
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N. Arunadevi, M. Swathika, B.P. Devi, P. Kanchana, S.S. Sundari, S.J. Kirubavathy, P. Subhapriya and E.R. Kumar, Surf. Interfaces, 24, 101094 (2021); https://doi.org/10.1016/j.surfin.2021.101094
A. Allegra, V. Innao, S. Russo, D. Gerace, A. Alonci and C. Musolino, Cancer Invest., 35, 1 (2017); https://doi.org/10.1080/07357907.2016.1247166
Z.Y. Wang and L. Yin, Mol. Cell. Endocrinol., 418, 193 (2015); https://doi.org/10.1016/j.mce.2015.04.017
J. Kiani, A. Khan, H. Khawar, F. Shuaib and S. Pervez, Pathol. Oncol. Res., 12, 223 (2006); https://doi.org/10.1007/BF02893416
T.M. Viswanathan, K. Chitradevi, A. Zochedh, R. Vijayabhaskar, S. Sukumaran, S. Kunjiappan, N.S. Kumar, K. Sundar, E. Babkiewicz, P. Maszczyk and T. Kathiresan, Cancers, 14, 3490 (2022); https://doi.org/10.3390/cancers14143490
G. Palma, G. Frasci, A. Chirico, E. Esposito, C. Siani, C. Saturnino, C. Arra, G. Ciliberto, A. Giordano and M. D’Aiuto, Oncotarget, 6, 26560 (2015); https://doi.org/10.18632/oncotarget.5306
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N.I. Ziedan, R. Hamdy, A. Cavaliere, M. Kourti, F. Prencipe, A. Brancale, A.T. Jones and A.D. Westwell, Chem. Biol. Drug Des., 90, 147 (2017); https://doi.org/10.1111/cbdd.12936
I. Koca, A. Özgür, M. Er, M. Gümüs, K. Açikalin Coskun and Y. Tutar, Eur. J. Med. Chem., 122, 280 (2016); https://doi.org/10.1016/j.ejmech.2016.06.032
M.E. Vaschetto, B.A. Retamal and A.P. Monkman, J. Mol. Struct. THEOCHEM, 468, 209 (1999); https://doi.org/10.1016/S0166-1280(98)00624-1
A. Zochedh, A. Shunmuganarayanan and A.B. Sultan, J. Mol. Struct., 1274, 134402 (2023); https://doi.org/10.1016/j.molstruc.2022.134402
S. Thangarasu, A. Chitradevi, V. Siva, A. Shameem, A. Murugan, T.M. Viswanathan, S. Athimoolam and S.A. Bahadur, Polycycl. Aromat. Compds., (2022); https://doi.org/10.1080/10406638.2022.2064883
A. Kouranov, L. Xie, J. de la Cruz, L. Chen, J. Westbrook, P.E. Bourne and H.M. Berman, Nucleic Acids Res., 34(suppl_1), D302 (2006); https://doi.org/10.1093/nar/gkj120
S. Dallakyan and A.J. Olson, Methods Mol. Biol., 1263, 243 (2015); https://doi.org/10.1007/978-1-4939-2269-7_19
K. Al-Azzam, Kompleksnoe Ispolzovanie Mineralnogo Syra, 325, 14 (2023); https://doi.org/10.31643/2023/6445.13
T.M. Kolev, E.A. Velcheva, B.A. Stamboliyska and M. Spiteller, Int. J. Quantum Chem., 102, 1069 (2005); https://doi.org/10.1002/qua.20469
V. Siva, S.S. Kumar, A. Shameem, M. Raja, S. Athimoolam and S.A. Bahadur, J. Mater. Sci. Mater. Electron., 28, 12484 (2017); https://doi.org/10.1007/s10854-017-7070-8
S. Sukumaran, A. Zochedh, T.M. Viswanathan, A.B. Sultan and T. Kathiresan, Polycycl. Arom. Compounds, (2023); https://doi.org/10.1080/10406638.2022.2164018
M. Priya, A. Zochedh, K. Arumugam and A.B. Sultan, Chemistry Africa, 6, 287 (2022); https://doi.org/10.1007/s42250-022-00508-z
A. Zochedh, M. Priya, C. Chakaravarthy, A.B. Sultan and T. Kathiresan, Polycycl. Arom. Compds., (2022); https://doi.org/10.1080/10406638.2022.2118332
S. Thangarasu, V. Siva, S. Kannan, S.A. Bahadur and S. Athimoolam, Polycycl. Arom. Compds., (2022); https://doi.org/10.1080/10406638.2022.2130374
W. Tian, C. Chen, X. Lei, J. Zhao and J. Liang, Nucleic Acids Res., 46(W1), W363 (2018); https://doi.org/10.1093/nar/gky473
S.G. Nayfield, J.E. Karp, L.G. Ford, F.A. Dorr and B.S. Kramer, J. Natl. Cancer Inst., 83, 1450 (1991); https://doi.org/10.1093/jnci/83.20.1450
A. Zochedh, K. Chandran, M. Priya, A.B. Sultan and T. Kathiresan, J. Mol. Struct., 1285, 135403 (2023); https://doi.org/10.1016/j.molstruc.2023.135403
LIGAND Design, Pharmacophore and Ligand-based Design with Biovia Discovery Studio®, BIOVIA, California (2014).
A. Zochedh, M. Priya, A. Shunmuganarayanan, A.B. Sultan and T. Kathiresan, J. Mol. Struct., 1282, 135113 (2023);
https://doi.org/10.1016/j.molstruc.2023.135113
U. Norinder and C.A.S. Bergström. ChemMedChem, 1, 920 (2006); https://doi.org/10.1002/cmdc.200600155
K.R. Sharmili Banu, I.M. Priya and A.S. Azar Zochedh, Asian J. Biotechnol. Genetic Eng., 5, 9 (2022).
K. Chandran, D.I. Shane, A. Zochedh, A.B. Sultan and T. Kathiresan, In Silico Pharmacol., 10, 14 (2022); https://doi.org/10.1007/s40203-022-00130-4
L.L.G. Ferreira and A.D. Andricopulo, Drug Discov. Today, 24, 1157 (2019); https://doi.org/10.1016/j.drudis.2019.03.015