QSPR Analysis of Some Drug Candidates Investigated for COVID-19 via New Topological Coindices

References

• M.Z. Tay, C.M. Rénia, C.M. Poh, P.A. MacAry, and L.F. Ng, “The Trinity of COVID-19: Immunity, Inflammation and Intervention,” Nature Reviews Immunology 20, no. 6 (2020): 363–74.
   PubMed Web of Science ®Google Scholar
• World Health Organization, “Weekly Epidemiological Update on COVID-19,” https://www.who.int/publications/m/ item/weekly-epidemiological-update-on-covid19-15-june-2021 (last modified June 15, 2021, accessed September 1, 2022).
   Google Scholar
• World Health Organization, “WHO Director-General’s Remarks at the Media Briefing on 2019/-nCoV,” https://www.who.int/director-general/speeches/detail/who-director-general-s-remarks-at-the-media-briefing-on-2019-ncov-on-11-february-2020 (last modified February 11, accessed September 1, 2022)
   Google Scholar
• A.K. Ghosh, M. Brindisi, D. Shahabi, M.E. Chapman, and A.D. Mesecar, “Drug Development and Medicinal Chemistry Efforts Toward SARS‐Coronavirus and COVID‐19 Therapeutics,” Chemmedchem 15, no. 11 (2020): 907–32.
   PubMed Web of Science ®Google Scholar
• T. Pillaiyar, M. Manickam, V. Namasivayam, Y. Hayashi, and S.H. Jung, “An Overview of Severe Acute Respiratory Syndrome–Coronavirus (SARS-CoV) 3CL Protease Inhibitors: Peptidomimetics and Small Molecule Chemotherapy,” Journal of Medicinal Chemistry 59, no. 14 (2016): 6595–628.
   PubMed Web of Science ®Google Scholar
• A. Köseoğlu, E. Kaya, and S. Sürdem, “Investigation of Active Site of SARS-CoV-2 MPro Enzyme and Potential of Boron Based Drug Development by Molecular Docking Method,” Journal of Boron 7, no. 1 (2022): 424–32.
   Google Scholar
• C.M. Chu, V.C. Cheng, I.F. Hung, M.M. Wong, K.H. Chan, K.S. Chan, R.Y.T. Kao, L.L.M. Poon, C.L.P. Wong, Y. Guan, et al, “Role of Lopinavir/Ritonavir in the Treatment of SARS: Initial Virological and Clinical Findings,” Thorax 59, no. 3 (2004): 252–6.
   PubMed Web of Science ®Google Scholar
• A.H. de Wilde, D. Jochmans, C.C. Posthuma, J.C. Zevenhoven-Dobbe, S. van Nieuwkoop, T.M. Bestebroer, B.G. van den Hoogen, J. Neyts, and E.J. Snijder, “Screening of an FDA-Approved Compound Library Identifies Four Small-Molecule Inhibitors of Middle East Respiratory Syndrome Coronavirus Replication in Cell Culture,” Antimicrobial Agents and Chemotherapy 58, no. 8 (2014): 4875–84.
   PubMed Web of Science ®Google Scholar
• J.M. Sanders, M.L. Monogue, T.Z. Jodlowski, and J.B. Cutrell, “Pharmacologic Treatments for Coronavirus Disease 2019 (COVID-19): a Review,” JAMA 323, no. 18 (2020): 1824–36.
   PubMed Web of Science ®Google Scholar
• M.O. Rafi, G. Bhattacharje, K. Al-Khafaji, T. Taskin-Tok, M.A. Alfasane, A.K. Das, M.A.K. Parvez, and M.S. Rahman, “Combination of QSAR, Molecular Docking, Molecular Dynamic Simulation and MM-PBSA: Analogues of Lopinavir and Favipiravir as Potential Drug Candidates Against COVID-19,” Journal of Biomolecular Structure and Dynamics 40, no. 8 (2022): 3711–30.
   PubMed Web of Science ®Google Scholar
• A.T. Balaban, Chemical Applications of Graph Theory (London: Academic Press, 1976).
   Google Scholar
• H. Hosoya, “The most private features of the topological ındex,” MATI 1, no. 1 (2019): 25–33.
   Google Scholar
• M.S. Öz, and İ.N. Cangül, “Computing the Merrifield Simmons Indices of Benzenoid Chains and Double Benzenoid Chains,” Journal of Applied Mathematics and Computing 68 (2022): 3263–93.
   Web of Science ®Google Scholar
• R. Todeschini, and V. Consonni, Handbook of Molecular Descriptors for Chemoinformatics (Weinheim: Wiley-VCH, 2009)
   Google Scholar
• N.H.A.M. Saidi, M.N. Husin, and N.B. Ismail, “On the Topological Indices of the Line Graphs of Polyhenylene Dendrimer,” AIP Conference Proceedings 2365, no. 1 (2021): 060001.
   Google Scholar
• N.H.A.M. Saidi, M.N. Husin, and N.B. Ismail, “Zagreb Indices and Zagreb Coindices of the Line Graphs of the Subdivision Graphs,” Journal of Discrete Mathematical Sciences and Cryptography 23, no. 6 (2020): 1253–67.
   Web of Science ®Google Scholar
• N.H.A.M. Saidi, M.N. Husin, and N.B. Ismail, “On the Zagreb Indices of the Line Graphs of Polyphenylene Dendrimers,” Journal of Discrete Mathematical Sciences and Cryptography 23, no. 6 (2020): 1239–52.
   Web of Science ®Google Scholar
• F. Chaudhry, M.N. Husin, F. Afzal, D. Afzal, M. Ehsan, M. Cancan, and M.R. Farahani, “M-Polynomial and Degree-Based Topological Indices of Tadpole Graph,” Journal of Discrete Mathematical Sciences and Cryptography 24, no. 7 (2021): 2059–72.
   Web of Science ®Google Scholar
• S. Hameed, M.N. Husin, F. Afzal, H. Hussain, D. Afzal, M.R. Farahani, and M. Cancan, “On Computation of Newly Defined Degree-Based Topological Invariants of Bismuth Tri-İodide via M-Polynomial,” Journal of Discrete Mathematical Sciences and Cryptography 24, no. 7 (2021): 2073–91.
   Web of Science ®Google Scholar
• M.N. Husin, and R. Hasni, “The Neighbourhood Polynomial of Some Families of Dendrimers,” Journal of Physics: Conference Series 1008, no. 1 (2018): 012028.
   Google Scholar
• N. Trinajstić, Chemical Graph Theory, 2nd ed. (Boca Raton: CRC Press, 1983).
   Google Scholar
• K. Xu, K.C. Das, and K.K. Tang, “On the Multiplicative Zagreb Coindex of Graphs,” Opuscula Mathematica 33, no. 1 (2013): 191–204.
   Google Scholar
• N. De, S. Nayeem, M. Abu, and A. Pal, “The F-Coindex of Some Graph Operations,” SpringerPlus 5, no. 1 (2016): 1–13.
   PubMedGoogle Scholar
• A.K. Kirmani, P. Ali, and F. Azam, “Topological Indices and QSPR/QSAR Analysis of Some Antiviral Drugs Being Investigated for the Treatment of COVID-19 Patients,” Journal of Quantum Chemstry 121, no. 9 (2021): e26594.
   PubMed Web of Science ®Google Scholar
• S. Mondal, N. De, and A. Pal, “Topological Properties of Graphene Using Some Novel Neighborhood Degree-Based Topological İndices,” International Journal of Mathematics for Industry 11, no. 01 (2019): 1950006.
   Google Scholar
• S. Mondal, M.K. Siddiqui, N. De, and A. Pal, “Neighborhood M-Polynomial of Crystallographic Structures,” Biointerface Research in Applied Chemistry 11, no. 2 (2021): 9372–81.
   Web of Science ®Google Scholar
• V.R. Kulli, Gulbarga University, “Multiplicative Neighborhood İndices,” Annals of Pure and Applied Mathematics 19, no. 2 (2019): 175–81.
   Google Scholar
• V. Ravi and K. Desikan, “Neighbourhood Degree-Based Topological İndices of Graphene Structure,” Biointerface Research in Applied Chemistry 11, no. 5 (2021): 13681–94.
   Web of Science ®Google Scholar
• P. Sarkar, N. De, and A. Pal, “On Some Neighbourhood Degree-Based Multiplicative Topological İndices and Their Applications,” Polycyclic Aromatic Compounds 42, no. 10 (2022): 7738–53.
   Web of Science ®Google Scholar
• B. Basavanagoud, M.H. Sunilkumar, and P.B. Anand, “First Neighbourhood Zagreb İndex of Some Nanostructures,” Proceedings of the Institute of Applied Mathematics 7, no. 2, 2018. 178–93.
   Google Scholar
• J. Yang, J. Konsalraj, and A.A. Raja, “Neighbourhood Sum Degree-Based Indices and Entropy Measures for Certain Family of Graphene Molecules,” Molecules 28, no. 1 (2022): 168.
   PubMed Web of Science ®Google Scholar
• E. Deutsch and S. Klavžar, “M-Polynomial, and Degree-Based Topological Indices,” Iranian Journal of Mathematical Chemistry 6, no. 2 (2015): 93–102.
   Web of Science ®Google Scholar
• S. Mondal, N. De, M.K. Siddiqui, and A. Pal, “Topological Properties of Para-Line Graph of Some Convex Polytopes Using Neighborhood M-Polynomial,” Biointerface Research in Applied Chemistry 11, no. 3 (2020): 9915–27.
   Web of Science ®Google Scholar
• M. Berhe and C. Wang, “Computation of Certain Topological Coindices of Graphene Sheet and C4C8 (S) Nanotubes and Nanotorus,” Applied Mathematics and Nonlinear Sciences 4, no. 2 (2019): 455–68.
   Google Scholar
• PubChem, “An Open Chemistry Database at the National Institutes of Health (NIH),” https://pubchem.ncbi.nlm.nih.gov/ (accessed September 2022).
   Google Scholar
• Ö. Çolakoğlu, “QSPR Modeling with Topological Indices of Some Potential Drug Candidates against COVID-19,” Journal of Mathematics 2022 (2022): 3785932.
   Web of Science ®Google Scholar
• Graph Online. “Graph Online is Online Project Aimed at Creation and Easy Visualization of Graph and Shortest Path Searching,” https://graphonline.ru/en/(accessed September, 2022).
   Google Scholar
• V. Ravi and K. Desikan, “Curvilinear Regression Analysis of Benzenoid Hydrocarbons and Computation of Some Reduced Reverse Degree Based Topological Indices for Hyaluronic Acid-Paclitaxel Conjugates,” Scientific Reports 13, no. 1 (2023): 3239.
   Google Scholar
• Ö.Ç. Havare, “QSPR Analysis with Curvilinear Regression Modeling and Topological Indices,” Iranian Journal of Mathematical Chemistry 10, no. 4 (2019): 331–41.
   Web of Science ®Google Scholar
• Ö.Ç. Havare, “Quantitative Structure Analysis of Some Molecules in Drugs Used in the Treatment of COVID-19 with Topological Indices,” Polycyclic Aromatic Compounds 42, no. 8 (2022): 5249–60.
   Web of Science ®Google Scholar