In Silico Evaluation of Pumpkin (Cucurbita spp.) Phytochemicals as Potential Inhibitors of Dengue Virus NS3 Protein
Year: 2025
Type: article
Abstract: Dengue virus (DENV) represents a major global health concern, with no specific antiviral drug currently available. The NS3 protein of DENV, which functions both as a protease and helicase, is considered a crucial target for antiviral drug discovery. Pumpkin (Cucurbita spp.) is a widely cultivated plant containing diverse phytochemicals, including cucurbitacins, flavonoids, and carotenoids, known for their antimicrobial and antiviral properties. This study aimed to evaluate the inhibitory potential of selected pumpkin phytochemicals against DENV NS3 protein using in silico approaches. Molecular docking was performed to predict binding affinities of cucurbitacin B, cucurbitacin E, rutin, quercetin, and β-carotene with NS3 protease (PDB ID: 2FOM). ADMET and drug-likeness analyses were conducted to assess pharmacological suitability. Docking results revealed that cucurbitacin B and rutin exhibited the highest binding affinities (–9.2and –8.6 kcal/mol, respectively), forming stable hydrogen bonds with key active siteresidues (His51, Asp75, Ser135). ADMET analysis indicated favorable absorption and non-toxic profiles for most compounds,except cucurbitacin B, which displayed hepatotoxicity alerts. These findings suggestthat pumpkin-derived phytochemicals, particularly rutin, may serve as promising leads for NS3-targeted anti-dengue drug development. Further in vitro and in vivo validation is required.
DOI: 10.58971/1qpams76
Author: Prof. Elbadri E .Osman
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: hybrid
OpenAlex ID: W4415222228
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