QSPR analysis of anti-hepatitis prescription drugs using degree based topological indices through M-polynomial and NM-polynomial

Adnan Asghar

doi:10.15826/chimtech.2025.12.2.06

QSPR analysis of anti-hepatitis prescription drugs using degree based topological indices through M-polynomial and NM-polynomial

Adnan Asghar

Abstract

Chemical graph theory plays a vital role in pharmaceutical research, particularly in the study of antiviral drugs such as those targeting hepatitis. This paper investigates the application of topological descriptors, including M-polynomials and NM-polynomials, to compute degree-based topological indices for eight anti-hepatitis prescription drugs. The study aims to establish correlations between these indices and the physicochemical properties of the drugs, facilitating a deeper understanding of their structural characteristics and potential therapeutic effects. This research uniquely integrates degree-based topological indices and advanced QSPR modelling to elucidate correlations between molecular structures and their therapeutic efficacy. The findings offer significant insights into anti-hepatitis drug design, reducing experimental reliance.

Keywords

DBTIs, M and NM Polynomials, anti-hepatitis drugs

Full Text:

PDF

References

Balaban AT. Chemical graph theory and the Sherlock Holmes principle. Int J Philos Chem. 2013;9(1):107–137.

Dearden JC. The use of topological indices in QSAR and QSPR modeling. Advances in QSAR Modeling: Applications in Pharmaceutical, Chemical, Food, Agricultural and Environmental Sciences. Springer; 2017. p. 57–79.

Wiener H. Structural determination of paraffin boiling points. J Am Chem Soc. 1947;69(1):17–20.

Deutsch E, Klavžar S. M-polynomial and degree-based topological indices. Iran J Math Chem. 2015;6(2):93–102. doi:10.22052/ijmc.2015.10106

Vukićević D, Gašperov M. Bond additive modeling 1. Adriatic indices. Croat Chem Acta. 2010;83(3):243.

Javaid M, Jung CY. M-polynomials and topological indices of silicate and oxide networks. Int J Pure Appl Math. 2017;115(1):129–52. doi:10.12732/ijpam.v115i1

Deutsch E, Klavžar S, Romih GD. How to compute the M-polynomial of (chemical) graphs. MATCH Commun Math Comput Chem. 2023;89(2):275–285. doi:10.46793/match.89-2.275D

Mondal S, Imran M, De N, Pal A. Neighborhood M-polynomial of titanium compounds. Arab J Chem. 2021;14(8):103244. doi:10.1016/j.arabjc.2021.103244

Hosoya H. Topological index. A newly proposed quantity characterizing the topological nature of structural isomers of saturated hydrocarbons. Bull Chem Soc Japan. 1971;44(9):2332–2339.

De La Peña JA, Gutman I, Rada J. Estimating the Estrada index. Linear Algebra Appl. 2007;427(1):70–76. doi:10.1016/j.laa.2007.06.020

Balaban AT. Topological indices based on topological distances in molecular graphs. Pure Appl Chem. 1983;55(2):199–206. doi:10.1351/pac198855020199

Aftab MH, Rafaqat M, Hussain M, Zia T. On the computation of some topological descriptors to find closed formulas for certain chemical graphs. J Chem. 2021;2021:5533619. doi:10.1155/2021/5533619

Raza Z, Akhter S, Shang Y. Expected value of first Zagreb connection index in random cyclooctatetraene chain, random polyphenyls chain, and random chain network. Front Chem. 2023;10:1067874. doi:10.3389/fchem.2022.1067874

Mahboob A, Rasheed MW, Dhiaa AM, Hanif I, Amin L. On quantitative structure-property relationship (QSPR) analysis of physicochemical properties and anti-hepatitis prescription drugs using a linear regression model. Heliyon. 2024;10(4):e25908. doi:10.1016/j.heliyon.2024.e25908

Kirmani SA, Ali P, Azam F. Topological indices and QSPR/QSAR analysis of some antiviral drugs being investigated for the treatment of COVID‐19 patients. Int J Quantum Chem. 2021;121(9):e26594. doi:10.1002/qua.26594

Mahboob A, Rasheed MW, Amin L, Hanif I. A study of novel molecular descriptors and quantitative structure–property relationship analysis of blood cancer drugs. Eur Phys J Plus. 2023;138(9):856. doi:10.1140/epjp/s13360-023-04499-9

Zhang X, Reddy HG, Usha A, Shanmukha MC, Farahani MR, Alaeiyan M. A study on anti-malaria drugs using degree-based topological indices through QSPR analysis. Math Biosci Eng. 2023;20(2):3594–3609. doi:10.3934/mbe.2023167

Rauf A, Ishtiaq M, Siddiqui MK, Andleeb R. Topological properties of doxorubicin conjugated PEG-PAsp copolymer molecular structure used in cancer treatment. Polycyclic Aromat Compd. 2022;42(4):1596–1609. doi:10.1080/10406638.2020.1791918

Rauf A, Ishtiaq M, Siddiqui MK. Topological study of hydroxychloroquine conjugated molecular structure used for novel coronavirus (COVID-19) treatment. Polycyclic Aromat Compd. 2022;42(6):3792–3808. doi:10.1080/10406638.2022.2049070

Rauf A, Akram B, Ishtiaq M, Siddiqui MK. Topological properties of curcumin and hyaluronic acid conjugated molecular structure: An anti-cancer drug. Polycyclic Aromat Compd. 2023;43(1):219–232. doi:10.1080/10406638.2021.2014530

Wei J, Fahad A, Raza A, Shabir P, Alameri A. On distance dependent entropy measures of poly propylene imine and zinc porphyrin dendrimers. Int J Quantum Chem. 2024;124(1):e27322. doi:10.1002/qua.27322

Raza A, Munir MM. Exploring spectrum-based descriptors in pharmacological traits through quantitative structure property (QSPR) analysis. Front Phys. 2024;12:1348407. doi:10.3389/fphy.2024.1348407

Raza A, Ismaeel M, Tolasa FT. Valency based novel quantitative structure property relationship (QSPR) approach for predicting physical properties of polycyclic chemical compounds. Sci Rep. 2024;14(1):7080. doi:10.1038/s41598-024-54962-5

Yu G, Zaman S, Jabeen M, Zuo X. The study of pentagonal chain with respect to Schultz index, modified Schultz index, Schultz polynomial, and modified Schultz polynomial. PLoS One. 2024;19(6):e0304695. doi:10.1371/journal.pone.0304695

Klavžar S. On the PI index: PI-partitions and Cartesian product graphs. MATCH Commun Math Comput Chem. 2007;57(3):573–586.

Chu YM, Numan M, Butt SI, Siddiqui MK, Ullah R, Cancan M, Ali U. Degree-based topological aspects of polyphenylene nanostructures. Polycyclic Aromat Compd. 2022;42(5):2591–2606. doi:10.1080/10406638.2020.1852271

Zuo X, Numan M, Butt SI, Siddiqui MK, Ullah R, Ali U. Computing topological indices for molecules structure of polyphenylene via M-polynomials. Polycyclic Aromat Compd. 2022;42(4):1103–1112. doi:10.1080/10406638.2020.1768413

Afzal F, Hussain S, Afzal D, Razaq S. Some new degree based topological indices via M-polynomial. J Inf Optim Sci. 2020;41(4):1061–1076. doi:10.1080/02522667.2020.1744307

Aguilar-Alarcón JJ, Reyna-Hernández G, Romero-Valencia J, Rosario-Cayetano O. The Schultz index for product graphs. Iranian J Math Chem. 2022;13(1):1–7. doi:10.22052/ijmc.2022.243309.1597

Hasani M, Ghods M. Topological indices and QSPR analysis of some chemical structures applied for the treatment of heart patients. Int J Quantum Chem. 2024;124(1):e27234. doi:10.1002/qua.27234

Shanmukha MC, Usha A, Shilpa KC, Basavarajappa NS. M-polynomial and neighborhood M-polynomial methods for topological indices of porous graphene. Eur Phys J Plus. 2021;136(10):1089. doi:10.1140/epjp/s13360-021-02074-8

Haoer RS. Topological indices of metal-organic networks via neighborhood M-polynomial. J Discrete Math Sci Cryptogr. 2021;24(2):369–390. doi:10.1080/09720529.2021.1888433

Kwun YC, Munir M, Nazeer W, Rafique S, Kang SM. M-polynomials and topological indices of V-phenylenic nanotubes and nanotori. Sci Rep. 2017;7(1):8756. doi:10.1038/s41598-017-08309-y

Chu YM, Imran M, Baig AQ, Akhter S, Siddiqui MK. On M-polynomial-based topological descriptors of chemical crystal structures and their applications. Eur Phys J Plus. 2020;135(11):874. doi:10.1140/epjp/s13360-020-00893-9

Li CP, Zhonglin C, Munir M, Yasmin K, Liu JB. M-polynomials and topological indices of linear chains of benzene, naphthalene, and anthracene. Math Biosci Eng. 2020;17(3):2384–2398. doi:10.3934/mbe.2020127

Cancan M, Afzal D, Hussain S, Maqbool A, Afzal F. Some new topological indices of silicate network via M-polynomial. J Discrete Math Sci Cryptogr. 2020;23(6):1157–1171. doi:10.1080/09720529.2020.1809776

Chaudhry F, Shoukat I, Afzal D, Park C, Cancan M, Farahani MR. M-polynomials and degree-based topological indices of the molecule copper(I) oxide. J Chem. 2021;2021:6679819. doi:10.1155/2021/6679819

Shin DY, Hussain S, Afzal F, Park C, Afzal D, Farahani MR. Closed formulas for some new degree-based topological descriptors using M-polynomial and boron triangular nanotube. Front Chem. 2021;8:613873. doi:10.3389/fchem.2020.613873

Liu JB, Younas M, Habib M, Yousaf M, Nazeer W. M-polynomials and degree-based topological indices of VC₅C₇[p,q] and HC₅C₇[p,q] nanotubes. IEEE Access. 2019;7:41125-41132. doi:10.1109/ACCESS.2019.2909072

Afzal F, Hussain S, Afzal D, Hameed S. M-polynomial and topological indices of zigzag edge coronoid fused by starphene. Open Chem. 2020;18(1):1362–1369. doi:10.1515/chem-2020-0161

Gunasekar T, Kathavarayan P, Murugan G. Bond additive molecular descriptors of zigzag edge coronoid fused by starphene. Mater Today Proc. 2024;57:1–6. doi:10.1016/j.matpr.2024.01.001

Liu JB, Siddiqui MK, Zahid MA, Naeem M, Baig AQ. Topological properties of crystallographic structure of molecules. Symmetry. 2018;10(7):265. doi:10.3390/sym10070265

Mondal S, De N, Pal A. Topological indices of some chemical structures applied for the treatment of COVID-19 patients. Polycyclic Arom Compd. 2020;1–15. doi:10.1080/10406638.2020.1770306

Gholizadeh O, Akbarzadeh S, Ghazanfari Hashemi M, Gholami M, Amini P, Yekanipour Z, Tabatabaie R, Yasamineh S, Hosseini P, Poortahmasebi V. Hepatitis A: viral structure, classification, life cycle, clinical symptoms, diagnosis error, and vaccination. Can J Infect Dis Med Microbiol. 2023;2023(1):4263309. doi:10.1155/2023/4263309

Wilkins T, Sams R, Carpenter M. Hepatitis B: screening, prevention, diagnosis, and treatment. Am Fam Physician. 2019;99(5):314–323.

Forni D, Cagliani R, Clerici M, Sironi M. Origin and dispersal of hepatitis E virus. Emerg Microbes Infect. 2018;7(1):1–3. doi:10.1038/s41426-018-0035-4

Palmateer N, Hamill V, Bergenstrom A, Bloomfield H, Gordon L, Stone J, Fraser H, Seyler T, Duan Y, Tran R, Trayner K. Interventions to prevent HIV and Hepatitis C among people who inject drugs: latest evidence of effectiveness from a systematic review (2011 to 2020). Int J Drug Policy. 2022;109:103872. doi:10.1016/j.drugpo.2022.103872

DOI: https://doi.org/10.15826/chimtech.2025.12.2.06

Copyright (c) 2024 Adnan Asghar

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

Chimica Techno Acta, 2014–2025
eISSN 2411-1414
Copyright Notice

Username
Password
Remember me