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BMC infectious diseases
Jul 10, 2024;24 (1): 688.

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

Sajid Ali, Usman Ali, Khushboo Safi, Falak Naz, Muhammad Ishtiaq Jan, Zafar Iqbal, Tahir Ali, Riaz Ullah, Ahmed Bari
Author Information
  1. Sajid Ali: Department of Chemistry, Bacha Khan University, Charsadda, Khyber Pakhtunkhwa, Pakistan. sajidali.faculty@bkuc.edu.pk.
  2. Usman Ali: Department of Chemistry, Bacha Khan University, Charsadda, Khyber Pakhtunkhwa, Pakistan.
  3. Khushboo Safi: Department of Chemistry, Bacha Khan University, Charsadda, Khyber Pakhtunkhwa, Pakistan.
  4. Falak Naz: Department of Chemistry, Bacha Khan University, Charsadda, Khyber Pakhtunkhwa, Pakistan.
  5. Muhammad Ishtiaq Jan: Department of Chemistry, Kohat University of Science and Technology, Kohat, 26000, Khyber Pakhtunkhwa, Pakistan.
  6. Zafar Iqbal: College of Medicine, King Saud University, P.O.Box 7805, Riyadh, 11472, Kingdom of Saudi Arabia.
  7. Tahir Ali: State Key Laboratory of Chemical Oncogenomics, Guangdong Provincial Key Laboratory of Chemical Genomics, Peking University Shenzhen Graduate School, Shenzhen, 518055, Guangdong, PR China.
  8. Riaz Ullah: Department of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh, 11451, Kingdom of Saudi Arabia.
  9. Ahmed Bari: Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, 11451, Kingdom of Saudi Arabia.
PMID: 38987682 DOI: 10.1186/s12879-024-09578-5

Abstract

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.

Keywords

Dengue virus Molecular docking NS4B protein Triterpenoids

References

J Biol Chem. 2007 Mar 23;282(12):8873-82 [PMID: 17276984]
Bioinform Biol Insights. 2019 Jul 31;13:1177932219865533 [PMID: 31391779]
Adv Exp Med Biol. 2018;1062:115-129 [PMID: 29845529]
Pharm Biol. 2017 Dec;55(1):1927-1930 [PMID: 28659001]
J Biol Chem. 2006 Mar 31;281(13):8854-63 [PMID: 16436383]
Am J Trop Med Hyg. 2006 Nov;75(5):886-92 [PMID: 17123982]
Viruses. 2021 Apr 11;13(4): [PMID: 33920458]
Trop Med Infect Dis. 2021 Sep 30;6(4): [PMID: 34698303]
Antiviral Res. 2015 Jun;118:148-58 [PMID: 25842996]
Infect Disord Drug Targets. 2021;21(4):495-513 [PMID: 32888275]
Asian Pac J Trop Med. 2014 Jul;7(7):513-6 [PMID: 25063278]
Cell Host Microbe. 2021 Dec 8;29(12):1735-1737 [PMID: 34883063]
Metabolites. 2019 Nov 01;9(11): [PMID: 31683833]
J Vector Borne Dis. 2016 Apr-Jun;53(2):156-61 [PMID: 27353586]
Comput Biol Med. 2013 Dec;43(12):2063-70 [PMID: 24290922]
Biochim Biophys Acta. 2012 Nov;1818(11):2818-30 [PMID: 22772157]
Parasit Vectors. 2018 Feb 1;11(1):77 [PMID: 29391071]
Arch Virol. 2011 Jan;156(1):63-9 [PMID: 20882304]
Infect Drug Resist. 2019 Jul 01;12:1833-1852 [PMID: 31303775]
Postgrad Med. 2019 Mar;131(2):109-116 [PMID: 30575425]
Vaccine. 2011 Mar 24;29(15):2691-6 [PMID: 21303709]
J Vector Borne Dis. 2017 Jul-Sep;54(3):255-262 [PMID: 29097641]
Cell Host Microbe. 2009 Apr 23;5(4):365-75 [PMID: 19380115]
Virusdisease. 2018 Jun;29(2):147-156 [PMID: 29911147]
Pharmaceuticals (Basel). 2022 Sep 21;15(10): [PMID: 36297280]
Can J Microbiol. 2021 Oct;67(10):687-702 [PMID: 34171205]
Bioinformation. 2014 Jul 22;10(7):460-5 [PMID: 25187688]

MeSH Term

Viral Nonstructural Proteins
Molecular Docking Simulation
Triterpenes
Dengue Virus
Antiviral Agents
Protein Binding
Humans
Dengue
Protein Conformation
Membrane Proteins

Chemicals

Viral Nonstructural Proteins
Triterpenes
Antiviral Agents
NS4B protein, Dengue virus
Membrane Proteins
Journal Article

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