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VOL. 11, ISSUE 1 (2026)
In-silico Screening of Natural Compounds from Andrographis paniculata as Potential Inhibitors of Dengue Virus NS5 Protein in Aedes aegypti Vector
Authors
Apeksha Singh, Dr. Jay Prakash Singh, Mohan Prakash Sharma, Rahul Dev, Dr. Subhashish Tripathy
Abstract
Dengue virus (DENV), a significant global health threat transmitted
by Aedes aegypti, lacks a specific antiviral therapy, highlighting
the urgent need for novel interventions. The viral non-structural protein 5
(NS5), particularly its RNA-dependent RNA polymerase (RdRp) domain, is a highly
conserved and essential target for inhibiting replication within the mosquito
vector. This study employed a comprehensive in-silico approach
to screen bioactive compounds from Andrographis paniculata for
their potential as DENV NS5 inhibitors. Molecular docking of 45 compounds
against the NS5 RdRp domain (PDB ID: 5CCV) identified andrographolide as the
top candidate with a superior binding affinity (-9.8 kcal/mol) compared to the
reference inhibitor NITD008 (-8.1 kcal/mol). Andrographolide formed key
hydrogen bonds with catalytic residues Asp533 and Ser710. Pharmacokinetic
(ADMET) profiling predicted favourable drug-likeness, high gastrointestinal
absorption, low toxicity, and no blood-brain barrier penetration for the top candidates.
Molecular dynamics simulations (100 ns) confirmed the stability of the
andrographolide-NS5 complex, with a low backbone RMSD (2.1 ± 0.3 Å). MM-PBSA
binding free energy calculations yielded a highly favourable ΔG bind of -42.67
± 4.21 kcal/mol for andrographolide. These results computationally validate
andrographolide and its analogues as potent, stable, and safe putative
inhibitors of DENV NS5. This work provides a rationale for further in-vitro and in-vivo studies
to develop these plant-derived compounds into novel transmission-blocking
agents for dengue control.
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Pages:278-283
How to cite this article:
Apeksha Singh, Dr. Jay Prakash Singh, Mohan Prakash Sharma, Rahul Dev, Dr. Subhashish Tripathy "In-silico Screening of Natural Compounds from <i>Andrographis paniculata</i> as Potential Inhibitors of Dengue Virus NS5 Protein in <i>Aedes aegypti</i> Vector". International Journal of Entomology Research, Vol 11, Issue 1, 2026, Pages 278-283
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