N-Phenyl-3-sulfamoyl-benzamide derivatives as anti-Hepatitis B virus agent candidates. Integrated computational studies Scientific paper
Article Sidebar
Main Article Content
Abstract
This study used a combined approach of atom-based 3D-QSAR modeling and molecular docking to investigate 44 N-phenyl-3-sulfamoyl-benzamide derivatives as potential inhibitors of the hepatitis B virus (HBV). The developed QSAR model demonstrated strong statistical robustness, with a good correlation coefficient for the training set (R2 = 0.94), a cross-validated coefficient (Q2cv
= 0.65), and a correlation coefficient for the test set (R2 = 0.85) using three PLS-components. Contour maps explained the modified areas within the compounds, clarifying hydrogen bond donors, hydrophobic interactions and electrostatic effects. The docking studies supported the findings of the 3D-QSAR model and explained the molecule’s interactions with the receptors. Overall, the model and the docking analysis provide valuable insights into designing molecules with enhanced activity against the hepatitis B virus.
Downloads
Metrics
Article Details
This work is licensed under a Creative Commons Attribution 4.0 International License.
Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution license 4.0 that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.
References
M. Kirstgen, S. F. Müller, K. Alessandra, A. Theresa, N. Goldmann, F. Lehmann, S. Alakurtti, J. Yli-kauhaluoma, K. Baringhaus, R. Krieg, D. Glebe, J. Geyer, Viruses 13 (2021) 1489 (https://doi.org/10.3390/v13081489)
C. Huang, Y. Jin, P. Fu, K. Hu, M. Wang, W. Zai, T. Hua, X. Song, J. Ye, Y. Zhang, G. Luo, H. Wang, J. Liu, J. Chen, X. Li,Z. Yuan, Acta. Pharm. Sin., B 14 (2024) 4914 (https://doi.org/10.1016/j.apsb.2024.07.019)
T. Ruengstra, A. Meeprasert, E. Rattanangkool, S. Deesiri, J. Srisa, U. Udomnilobol, W. Dunkoksung, N. Chuaypen, R. Kiatbumrung,P. Tangkijvanich, S. Vimolmangkang, K. Pudhom, T. Prueksaritanont, RSC Adv. 13 (2023) 29004 (https://doi.org/10.1039/D3RA04720B)
G. C. Fanning, F. Zoulim, J. Hou,A. Bertoletti, Nat. Rev. Drug. Discov. 18 (2019) 827 (https://doi.org/10.1038/s41573-019-0037-0)
X.Zhang, J.Cheng, J.Ma, Z. Hu, S. Wu, N. Hwang, J. Kulp, Y. Du, J.T. Guo, J. Chang, ACS Infect. Dis. 5 (2019) 759 (https://doi.org/10.1021/acsinfecdis.8b00269)
J. Sanchitra, A. Debnath, A.K. Singh, A.K. Jha, R. K. Singh, Sci. Rep. 15 (2025) 13054 (https://doi.org/10.1038/s41598-025-97242-6)
A. Mohebbi, S. P. T. Nabavi, M. Naderi, K. Sharifian, F. Behnezhad, M. Mohebbi, A. Gholami, F. S. Askari, A. Mirarab, S. H. Monavari, In Silico Pharmacol. 13 (2025) 35 (https://doi.org/10.1007/s40203-025-00314-8)
K. Vandyck, G. Rombouts, B. Stoops, A. Tahri, A. Vos, W. Verschueren, Y. Wu, J. Yang, F. Hou, B. Huang, K. Vergauwen, P. Dehertogh, J. M. Berke, P. Raboisson, J. Med. Chem. 61 (2018) 6247 (https://doi.org/10.1021/acs.jmedchem.8b00654)
S. Ejeh, A. Uzairu, G. A. Shallangwa, S. E. Abechi, Future J. Pharm. Sci. 7 (2021) 219 (https://doi.org/10.1186/s43094-021-00373-6)
S. Ejeh, A. Uzairu, G. A. Shallangwa, S. E. Abechi, M. T. Ibrahim, Bull. Natl. Res. Cent.46 (2022) 109 (https://doi.org/10.1186/s42269-022-00796-y)
A. Laoud, F. Ferkous, L. Maccari, G. Maccari, Y. Saihi,K. Kraim, Comput. Biol. Chem.72 (2018) 122 (https://doi.org/10.1016/j.compbiolchem.2017.12.003)
H. Nour, O. Daoui, O. Abchir, S. Elkhattabi,S. Belaidi, S. Chtita, Heliyon 8 (2022) e11991 (https://doi.org/10.1016/j.heliyon.2022.e11991)
O. Mafethe, T. Ntseane, T. H. Dongola, A. Shonhai, N. J. Gumede, F. Mokoena, ACS Omega 8 (2023) 38220 (https://doi.org/10.1021/acsomega.3c04494)
S. Mirzaei, R. Ghodsi, F. Hadizadeh, A. Sahebkar, Biomed. Res. Int. 6 (2022) 9761279 (https://doi.org/10.1155/2021/6480804)
N. Chahbaoui, S. Khamouli, M. Alaqarbeh, S. Belaidi, L. Sinha, S. Chtita, M. Bouachrine, J. Biomol. Struct. Dyn. 42 (2024) 12021 (https://doi.org/10.1080/07391102.2023.2266502)
D. A.Omoboyowa, Chem. Africa 5 (2022) 871 (https://doi.org/10.1007/s42250-022-00373-w)
C. Hanwarinroj, N. Phusi, B. Kamsri, P. Kamsri, A. Punkvang, S. Ketrat, P. Saparpakorn, S. Hannongbua, K. Suttisintong, P. Kittakoop, J. Spencer, A. J. Mulholland, P. Pungpo, Future Med. Chem. 14 (2022) 717 (https://doi.org/10.4155/fmc-2021-0348)
A. Belafriekh, A. Laoud, L. Mchichi, M. Bouachrine, Phys. Chem. Res. 12 (2024) 729 (https://doi.org/10.22036/pcr.2024.425052.2448)
F. Olawale, O. Iwaloye, K. Olofinsan, O. M. Ogunyemi, G. A. Gyebi, I. M. Ibrahim, Chem. Pap. 76 (2022) 3729 (https://doi.org/10.1007/s11696-022-02128-w)
A. K. Maurya,V. Mulpuru, N. Mishra, ACS Omega 5 (2020) 32234 (https://doi.org/10.1021/acsomega.0c03871)
A. Ali, M. H. Abdellattif, A. Ali, O. Abuali, M. Shahbaaz, M. J. Ahsan, M. A. Hussien, Molecules 26 (2021) 5932 (https://doi.org/10.3390/molecules26195932)
A. Laoud, F. Ali-Rachedi,F. Ferkous, Phys. Chem. Res. 11 (2023) 459 (https://doi.org/10.22036/pcr.2022.342259.2106)
A. A. Poola, P. S. Prabhu, T. P. K. Murthy, M. Murahari, S. Krishna,M. Samantaray, A. Ramaswamy, Front. Mol. Biosci. 10 (2023) 1106128 (https://doi.org/10.3389/fmolb.2023.1106128)
K. Tabti, S. Baammi, A. Sbai, H. Maghat, M. Bouachrine, J. Biomol. Struct. Dyn. 41 (2023) 13798 (https://doi.org/10.1080/07391102.2023.2183032)
M. A. Azam, J. Thathan, S. Jupudi, Comput. Biol. Chem. 84 (2020) 107197 (https://doi.org/10.1016/j.compbiolchem.2019.107197)
M. Elbouhi, K. Tabti, M. Ouabane, M. Alaqarbeh, K. Elkamel, T. Lakhlifi, A. Sbai, M. Bouachrine,Chem. Heterocycl. Compd. 60 (2024) 627 (https://doi.org/10.1007/s10593-025-03386-8)
S. Ahmad, D. Gupta, T. Ahmed, A. Islam, J. Biomol. Struct. Dyn. 41 (2023) 14016 (https://doi.org/10.1080/07391102.2023.2176361)
U. Panwar, S. K. Singh, Struct. Chem. 32 (2021) 337 (https://doi.org/10.1007/s11224-020-01628-3)
R. Dias, W. F. J. de Azevedo, Curr. Drug Targets 9 (2008) 1040 (https://doi.org/10.2174/138945008786949432)
V. M. Kulkarni, S. Bhansali, Res. Reports Med. Chem. 4 (2014) 1 (https://doi.org/10.2147/rrmc.s50738).