In silico homology modeling of dengue virus non-structural 4B (NS4B) protein and its molecular docking studies using triterpenoids.

Autor: Ali S; Department of Chemistry, Bacha Khan University, Charsadda, Khyber Pakhtunkhwa, Pakistan. sajidali.faculty@bkuc.edu.pk., Ali U; Department of Chemistry, Bacha Khan University, Charsadda, Khyber Pakhtunkhwa, Pakistan., Safi K; Department of Chemistry, Bacha Khan University, Charsadda, Khyber Pakhtunkhwa, Pakistan., Naz F; Department of Chemistry, Bacha Khan University, Charsadda, Khyber Pakhtunkhwa, Pakistan., Jan MI; Department of Chemistry, Kohat University of Science and Technology, Kohat, 26000, Khyber Pakhtunkhwa, Pakistan., Iqbal Z; College of Medicine, King Saud University, P.O.Box 7805, Riyadh, 11472, Kingdom of Saudi Arabia., Ali T; State Key Laboratory of Chemical Oncogenomics, Guangdong Provincial Key Laboratory of Chemical Genomics, Peking University Shenzhen Graduate School, Shenzhen, 518055, Guangdong, PR China., Ullah R; Department of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh, 11451, Kingdom of Saudi Arabia., Bari A; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, 11451, Kingdom of Saudi Arabia.
Jazyk: angličtina
Zdroj: BMC infectious diseases [BMC Infect Dis] 2024 Jul 10; Vol. 24 (1), pp. 688. Date of Electronic Publication: 2024 Jul 10.
DOI: 10.1186/s12879-024-09578-5
Abstrakt: Background: Dengue fever has become a significant worldwide health concern, because of its high morbidity rate and the potential for an increase in mortality rates due to lack of adequate treatment. There is an immediate need for the development of effective medication for dengue fever.
Methods: Homology modeling of dengue virus (DENV) non-structural 4B (NS4B) protein was performed by SWISS-MODEL to predict the 3D structure of the protein. Structure validation was conducted using PROSA, PROCHECK, Ramachandran plot, and VERIFY-3D. MOE software was used to find out the in-Silico inhibitory potential of the five triterpenoids against the DENV-NS4B protein.
Results: The SWISS-MODEL was employed to predict the three-dimensional protein structure of the NS4B protein. Through molecular docking, it was found that the chosen triterpenoid NS4B protein had a high binding affinity interaction. It was observed that the NS4B protein binding energy for 15-oxoursolic acid, betulinic acid, ursolic acid, lupeol, and 3-o-acetylursolic acid were - 7.18, - 7.02, - 5.71, - 6.67 and - 8.00 kcal/mol, respectively.
Conclusions: NS4B protein could be a promising target which showed good interaction with tested triterpenoids which can be developed as a potential antiviral drug for controlling dengue virus pathogenesis by inhibiting viral replication. However, further investigations are necessary to validate and confirm their efficacy.
(© 2024. The Author(s).)
Databáze: MEDLINE
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