Saturday, July 27, 2024

DFT/TDDFT calculations of geometry optimization, electronic structure and spectral properties of clevudine and telbivudine for treatment of chronic hepatitis B

BiochemistryDFT/TDDFT calculations of geometry optimization, electronic structure and spectral properties of clevudine and telbivudine for treatment of chronic hepatitis B


  • Semvua, B. K., Daniel, W. G., Bonaventura, C. T., Mpondo, F. A. B. & Hyasinta, J. Hepatitis B virus infection in Tanzania: Current status and challenges. J. Trop. Med. 2018, 1–10 (2018).

    Google Scholar 

  • Kafeero, H. M. et al. Prevalence and predictors of hepatitis B virus (HBV) infection in East Africa: Evidence from a systematic review and meta-analysis of epidemiological studies published from 2005 to 2020. Arch. Public Health 79(167), 1–19 (2021).

    Google Scholar 

  • WHO. Global Hepatitis Report. Available online: https://www.who.int/publications-detail-redirect/9789241565455 (France, Geneva, 2017).

  • Noonan, T. J., Mzondo, B., Bourne, S. A. & Caira, M. R. Polymorphism of the antiviral agent clevudine. R. Soc. Chem. 18, 8172 (2016).

    CAS 

    Google Scholar 

  • Osborn, M. K. Safety and efficacy of telbivudine for the treatment of chronic hepatitis B. Ther. Clin. Risk Manag. 5, 789–798 (2009).

    Article 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar 

  • Teshome, G. et al. Assessment of knowledge and practice on hepatitis B infection prevention and associated factors among health science students in Woldia University, Northeast Ethiopia. Adv. Prevent. Med. 2020, 1–6 (2020).

    Google Scholar 

  • Kinfe, H., Sendo, E. G. & Gebremedhin, K. B. Prevalence of hepatitis B virus infection and factors associated with hepatitis B virus infection among pregnant women presented to antenatal care clinics at adigrat general hospital in Northern Ethiopia. Int. J. Women’s Health 13, 119–127 (2021).

    Article 
    CAS 

    Google Scholar 

  • Park, S.-H. et al. Clevudine-induced mitochondrial myopathy. J. Korean Med. Sci. 32, 1857–1860 (2017).

    Article 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar 

  • Lin, Y.-S. et al. Comparison of telbivudine and entecavir on the change of off-treatment EGFR after 3 years of treatment in non-cirrhotic chronic hepatitis B patients. BMC Gastroenterol. 17(22), 1–8 (2017).

    ADS 
    CAS 

    Google Scholar 

  • Fung, J., Lai, C.-L., Seto, W.-K. & Yuen, M.-F. Nucleoside/nucleotide analogs in the treatment of chronic hepatitis B. J. Antimicrob. Chemother. 66, 2715–2725 (2011).

    Article 
    CAS 
    PubMed 

    Google Scholar 

  • Kim, K.-H., Kim, N. D. & Seong, B.-L. Discovery and development of Anti-HBV agents and their resistance. Molecules 15, 5878–5908 (2010).

    Article 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar 

  • Tandon, H., Chakraborty, T. & Suhag, V. A brief review on importance of DFT In drug design. Res. Med. Eng. Sci. 7(4), 791–795 (2019).

    Google Scholar 

  • Bayat, M., Taherpour, A. A. & Elahi, S. M. Molecular interactions between PAMAM dendrimer and some medicines that suppress the growth of hepatitis virus (Adefovir, Entecavir, Telbivudine, Lamivudine, Tenofovir): A theoretical study. Int. Nano Lett. 9, 231–244 (2019).

    Article 
    CAS 

    Google Scholar 

  • Hammond, M. Y. & Falah, H. H. DFT and TD-DFT study of favipiravir tautomerism as RNA polymerase inhibitors: COVID-19. Mater. Sci. Eng. 928, 2066 (2020).

    Google Scholar 

  • Fedasa, D., Negussa, D. & Talema, A. Effect of substituents on electronic structure and photophysical properties of Re(I)(CO)3Cl(R-2, 2’-Bipyridine) domplex: DFT/TDDFT study. Int. J. Comput. Theor. Chem. 8(2), 27–39 (2020).

    Article 
    CAS 

    Google Scholar 

  • Dlala, N. A., Bouazizi, Y., Ghalla, H. & Hamdi, N. DFT calculations and molecular docking studies on a chromene derivative. J. Chem. 2021, 1–17 (2021).

    Article 

    Google Scholar 

  • Hagar, M., Ahmed, H. A., Aljohani, G. & Alhaddad, O. A. Investigation of some antiviral N-heterocycles as COVID 19 drug: Molecular docking and DFT calculations. Int. J. Mol. Sci. 21, 3922 (2020).

    Article 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar 

  • Almodarresiyeh, H. A. et al. Synthesis, DFT study and bioactivity evaluation of new butanoic acid derivatives as antiviral agents. Biointerface Res. Appl. Chem. 12(3), 3522–3539 (2022).

    CAS 

    Google Scholar 

  • Umar, Y. Theoretical studies of the rotational and tautomeric states, electronic and spectroscopic properties of favipiravir and its structural analogs: A potential drug for the treatment of COVID-19. J. Taibah Univ. Sci. 14(1), 1613–1625 (2020).

    Article 

    Google Scholar 

  • Rouhani, M. Evaluation of structural properties and antioxidant capacity of Proxison: A DFT investigation. Comput. Theor. Chem. https://doi.org/10.1016/j.comptc.2020.113096 (2020).

    Article 

    Google Scholar 

  • Maryam, M., Emarn, H., Farideh, B.-K. & Seyed, A. N. Investigation of conformational structures of gemcitabine and its 2′,2′- difluoro 2′-deoxy derivatives: A computational study. Comput. Theor. Chem. 2020, 788 (2020).

    Google Scholar 

  • Coluccini, C. et al. Tuning of the electro-optical properties of tetraphenylcyclopentadienone via substitution of oxygen with sterically-hindered electron withdrawing groups. Sci. Rep. 9(1), 12762 (2019).

    Article 
    ADS 
    PubMed 
    PubMed Central 

    Google Scholar 

  • Assis, L. C. et al. Computational evidence for nitro derivatives of quinoline and quinoline N-oxide as low-cost alternative for the treatment of SARS-CoV-2 infection. Sci. Rep. 11(1), 6397 (2021).

    Article 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar 

  • Berisha, A. Unraveling the electronic influence and nature of covalent bonding of aryl and alkyl radicals on the B12N12 nanocage cluster. Sci. Rep. 13(1), 752 (2023).

    Article 
    ADS 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar 

  • Halim, S. A. & Abdel-Rahman, M. A. First-principles density functional theoretical study on the structures, reactivity and spectroscopic properties of (NH) and (OH) Tautomer’s of 4-(methylsulfanyl)-3 [(1Z)-1-(2-phenylhydrazinylidene) ethyl] quinoline-2 (1H)-one. Sci. Rep. 13(1), 8909 (2023).

    Article 
    ADS 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar 

  • Rad, A. S., Ardjmand, M., Esfahani, M. R. & Khodashenas, B. DFT calculations towards the geometry optimization, electronic structure, infrared spectroscopy and UV–vis analyses of Favipiravir adsorption on the first-row transition metals doped fullerenes; a new strategy for COVID-19 therapy. Spectrochim. Acta Part A: Mol. Biomol. Spectrosc. 247, 119082 (2021).

    Article 
    CAS 

    Google Scholar 

  • Yuksel, N., Köse, A. & Fellah, M. F. The supramolecularly complexes of calix [4] arene derivatives toward favipiravir antiviral drug (used to treatment of COVID-19): A DFT study on the geometry optimization, electronic structure and infrared spectroscopy of adsorption and sensing. J. Inclusion Phenom. Macrocycl. Chem. 101(1–2), 77–89 (2021).

    Article 
    CAS 

    Google Scholar 

  • Halim, S. A. & Ibrahim, M. A. Quantum computational, spectroscopic investigations on benzofuranylcarbonylpyrazolopyridine by DFT/TD-DFT: Synthesis, Structure, NBO and NLO research. J. Mol. Struct. 1293, 136201 (2023).

    Article 
    CAS 

    Google Scholar 

  • Salau, A.O., Markus, E.D., Assegie, T.A, Omeje, C.O. & Eneh, J. N. Influence of Class Imbalance and Resampling on Classification Accuracy of Chronic Kidney Disease Detection. Mathematical Modelling of Engineering Problems. 10(1), 48–54. https://doi.org/10.18280/mmep100106 (2023).

  • Saidj, M. et al. Molecular structure, experimental and theoretical vibrational spectroscopy,(HOMO-LUMO, NBO) investigation,(RDG, AIM) analysis,(MEP, NLO) study and molecular docking of ethyl-2-{[4-Ethyl-5-(Quinolin-8-yloxyMethyl)-4H-1, 2, 4-Triazol-3-yl] Sulfanyl} acetate. Polycyclic Aromatic Compd. 43(3), 2152–2176 (2023).

    Article 
    CAS 

    Google Scholar 

  • Alghamdi, S. K., Abbas, F., Hussein, R. K., Alhamzani, A. G. & El-Shamy, N. T. Spectroscopic characterization (IR, UV-Vis), and HOMO-LUMO, MEP, NLO, NBO analysis and the antifungal activity for 4-bromo-N-(2-nitrophenyl) benzamide; using DFT modeling and In silico molecular docking. J. Mol. Struct. 1271, 134001 (2023).

    Article 
    CAS 

    Google Scholar 

  • Reeda, V. J., Sakthivel, S., Divya, P., Javed, S. & Jothy, V. B. Conformational stability, quantum computational (DFT), vibrational, electronic and non-covalent interactions (QTAIM, RDG and IGM) of antibacterial compound N-(1-naphthyl) ethylenediamine dihydrochloride. J. Mol. Struct. 1298, 137043 (2024).

    Article 
    CAS 

    Google Scholar 

  • Kumar, M. et al. Experimental spectroscopic, quantum computational, hirshfeld surface, molecular docking, and electronic excitation studies on an antibiotic agent: SDZ. Polycyclic Aromatic Compd. 43(4), 3122–3146 (2023).

    Article 
    CAS 

    Google Scholar 

  • Akman, F. Effect of solvents on intra-and inter-molecular interactions of oligothiophenes. J. Mol. Model. 29(9), 276 (2023).

    Article 
    CAS 
    PubMed 

    Google Scholar 

  • Rajkumar, K., Gokulakrishnan, V., Anand, S. & Durga, R. Spectroscopic, quantum computational, topological, Fukui functions and molecular docking analysis on a potential anti-cancer molecule Nicotinamide by DFT method. J. Mol. Struct. 1300, 137216 (2024).

    Article 
    CAS 

    Google Scholar 

  • Liu, X. et al. Synthesis, crystal and molecular structures, DFT calculations, spectroscopic (IR, NMR, UV–Vis), vibrational properties and Hirshfeld surface and antitumor activity of two pyrazole boronic acid pinacol ester compounds. J. Mol. Struct. 1299, 137204 (2024).

    Article 
    CAS 

    Google Scholar 

  • Shivaleela, B., Shivraj, G. G. & Hanagodimath, S. M. Estimation of dipole moments by Solvatochromic shift method, spectroscopic analysis of UV–Visible, HOMO-LUMO, ESP map, Mulliken atomic charges, NBO and NLO properties of benzofuran derivative. Results Chem. 6, 101046 (2023).

    Article 
    CAS 

    Google Scholar 

  • Louis, H. et al. Spectroscopic, structural, and intermolecular interactions of 4-(2-hydroxy-3-methoxybenzylideneamino)-N-(5-methylisoxazol-3-yl) benzenesulfonamide enol-imine and keto-amine isomers. J. Mol. Struct. 1279, 134978 (2023).

    Article 
    CAS 

    Google Scholar 

  • Mehandi, R. et al. 1, 3, 4-oxadiazole derivatives: Synthesis, characterization, antifungal activity, DNA binding investigations, TD-DFT calculations, and molecular modelling. J. Biomol. Struct. Dyn. 2023, 1–33 (2023).

    Google Scholar 

  • Eşme, A. Structural, spectral characterization, and topological study of (E)-5-(diethylamino)-2-((3, 5-dinitrophenylimino) methyl) phenol. Struct. Chem. 34(2), 455–466 (2023).

    Article 

    Google Scholar 

  • Ahmed, A., Ibrahim, M. A. & Badran, A. S. Nucleophilic reactions with the novel 7-(chromon-3-yl) quinolino [3′, 4′: 5, 6] pyrano [3, 2-c] quinoline: Synthesis, biological and computational studies. J. Mol. Struct. 1292, 136120 (2023).

    Article 
    CAS 

    Google Scholar 

  • Gp, S. M., Dhas, A., Joe, I. H. & Nadh, A. G. An investigation on the molecular structure, anti-inflammatory ability of (E)-3-(3-Chlorophenyl)-N-(4-Hydroxy-3-Methoxy Benzyl) acryl amide: DFT calculations and docking simulations. Polycyclic Aromatic Compd. 2023, 1–21 (2023).

    Google Scholar 

  • Rauf, A. et al. Density functional theory, molecular docking, In vitro and In vivo anti-inflammatory investigation of lapachol isolated from Fernandoa adenophylla. Heliyon 9(12), 2257 (2023).

    Article 

    Google Scholar 

  • Al-Otaibi, J. S. et al. DFT and MD investigations of the biomolecules of phenothiazine derivatives: Interactions with gold and water molecules and investigations in search of effective drug for SARS-CoV-2. J. Biomol. Struct. Dyn. 41(10), 4522–4533 (2023).

    Article 
    CAS 
    PubMed 

    Google Scholar 

  • Adekoya, O. C., Adekoya, G. J., Sadiku, E. R., Hamam, Y. & Ray, S. S. Application of DFT calculations in designing polymer-based drug delivery systems: An overview. Pharmaceutics 14(9), 1972 (2022).

    Article 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar 

  • Check out our other content

    Most Popular Articles