Potential Inhibitor of DENV-2 Virus Protease (NS2B-NS3): An In-Silico Studies of Anti-Viral Plants
Abstract
Dengue virus (DENV) is a mosquito-borne pathogen that affects millions of people worldwide. The DENV-2 protease is a vital enzyme responsible for viral replication and is a promising target for antiviral therapy. The objective of the study is to identify potential inhibitors of DENV-2 protease using In-Silico approaches with phytocompounds from ten antiviral plants. Initially, 133 phytoconstituents were collected with anti-dengue properties from previously reported studies which were virtually screened using SWISS ADME for ADME properties. The DENV-2 protease structure (2FOM) was obtained from the Protein Data Bank and molecular docking was performed using AutoDock Vina. The best-scoring compounds were evaluated and top five potential inhibitors with high binding affinity and stability were selected. The top-scoring compounds were Ligand-91 (Terchebin, -8.1 kcal/mol), Ligand-13 (7-desacetyl-7-benzoylgedunin, -7.8 kcal/mol), Ligand-100 (Triterpenoid, -7.8 kcal/mol), Ligand-12 (7-desacetyl-7-benzoylazadiradione, -7.7 kcal/mol), Ligand-20 (Azadirolic acid, -7.7 kcal/mol), Ref.1 (Doxycycline, -6.6 kcal/mol), Ref.2(Monosdenvir, -7.5 kcal/mol), and Ref.3 (Zanamivir, -5.6 kcal/mol). The result of the study shows that 7-desacetyl-7-benzoylazadiradione and 7-desacetyl-7-benzoylgeduninas compounds with high binding affinity for the target protein. These compounds are found in Azadirachta indica making it a promising candidate for further experimental validation and development of antiviral agents against DENV-2.
Keywords: Molecular docking, Anti-dengue, Anti-viral, ADME analysis
Keywords:
Molecular docking, Anti-dengue, Anti-viral, ADME analysisDOI
https://doi.org/10.22270/jddt.v14i11.6870References
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