On topological indices and QSPR analysis of some drugs used for treating Coronavirus patients
DOI:
https://doi.org/10.46481/asr.2024.3.2.80Keywords:
Energy, Eigenvalues, Molecular structures, QSPRAbstract
A topological index is a real number obtained from the molecular graph structure. It can predict the physicochemical and biological properties of many anticoronavirus drugs. In this article, the topological index of some drugs for the treatment of coronavirus was computed using the Wiener-Hosoya eigenvalues of the molecular structure of hydroxychloroquine, chloroquine, camostat, nafamostat, remdesivir, and lopinavir compounds, and the Quantitative Structure Property Relationship (QSPR) study of some properties: Boiling point, Molar weight, Flash point and Enthalpy were investigated. It was observed that the regression model value r is more than 0.6 and p value shows less than 0.05.
Downloads
References
G. Jorge, R. Zanni & G. Maria, “Drugs repurposing for Coronavirus treatment”, NEREIS 12 (2020) 15. https://doi.org/10.46583/nereis_2020.12.591
A. Syed, P. Ali & F. Azam, “Topological indices and QSPR/QSAR analysis of some antiviral drugs being investigated for the treatment of COVID-19 patients”, International Journal of Quantum Chemistry 22 (2020) 11. https://doi.org/10.1002/qua.26594.
K. Anand, J. Ziebuhr & P.Wadhwani, “Coronavirus main proteins (3CLpro) structure basis for design of anti SARS drugs”, Journal of Science 300 (2003) 1763. https://doi.org/10.1126/science.1085658.
S. Hosamani,” Quantitative structure property analysis of anti-COVID-19 drugs”, Journal of American Mathematical Society 90 (2020) 23. https://doi.org/10.48550/arXiv.2008.07350.
M. Habibi & G. Taheri, “Topological network-based drug repurposing for Coronavirus”, PLoS ONE 10 (2021) e0255270. https://doi.org/10.1371/journal.pone.0255270.
G. Nandini, R. Rajan & A. Shatrinal, “Topological and thermodynamics entropy measures for COVID-19 pandamic through graph theory”, Symmetry 24 (2021) 6. http://dx.doi.org/10.3390/sym12121992
R. Abdul, M. Ishtiaq & M. K. Siddiqui, “Topological study of Hydroxychloroquine conjugated molecular structure used for novel Coronavirus (COVID-19) treatment”, Polycyclic Aromatyic Compounds 6 (2021) 3792. https://doi.org/10.1080/10406638.2021.1873807
J. Wei, M. Cancan, A. U. Rehman, M. K. Siddiqui, M. Nasir, M. T. Younas, M. F. Hanif, “On topological indices of remdesivir compound used for the treatment of Corona Virus (COVID-19)”. Polycyclic Aromatic Compounds 42 (2022) 4300. http://doi.org/10.1080/10406638.2021.1887299.
S. Anwar, G. Sophia & B. Dhananjayamurthy, “The revised neighborhood topological indices and RNM polynomial for the treatment of COVID-19 ”, Bionterface Research in Applied Mathematics 11 (2021) 11817. https://doi.org/10.33263/BRIAC114.1181711832
J. Liu, M. Arockiaraj, T. Arulperumjothi & S. Prabhu, “Distance-based and bond-addictive topological indices of certain repurposed antiviral drugs compounds tested for treating COVID-19”, International Journal of Quantum Chemistry 23 (2021) 21. https://doi.org/10.1002/qua.26617.
H. Ibrahim, R. Sharafdini, T. Reti & A. Akwu, “Wiener-Hosoya matrix of connected graphs”, Mathematics 9 (2021) 359. http://doi.org/10.3390/math9040359.
R. Sharafdini & T. Reti, “On the transmission-based graph topological indices”, Kragukevac Journal of Mathematics 44 (2020) 41. https://doi.org/10.48550/arXiv.1710.08176.

Additional Files
Published
Issue
Section
Categories
License
Copyright (c) 2024 Hassan Ibrahim, Deborah Abolape Akwu, Reza Sharafdini

This work is licensed under a Creative Commons Attribution 4.0 International License.