In silico pharmacological analysis of Tinospora cordifolia compounds targeting African swine fever virus B175L
4 affiliations
- 1University of Peradeniya Faculty of Agriculture;
- 2University of Peradeniya Faculty of Veterinary Medicine and Animal Science;
- 3Charles Sturt University;
- 4National University of Sciences and Technology
Abstract
African swine fever virus (ASFV) is a highly lethal DNA virus that suppresses the host's immune response by establishing infection. B175L, one of its key immune-evasion proteins, directly inhibits STING-mediated type I interferon (IFN-I) signalling, thereby preventing the activation of antiviral defences. Thus, targeting B175L could be a promising strategy for antiviral drug development as effective ASFV inhibitors remain unidentified. In this study, we investigated the potential of Tinospora cordifolia's bioactive compounds to disrupt B175L's function and restore immune signalling. Gas chromatography-mass spectrometry (GC-MS) analysis of the methanol extract from T. cordifolia stems identified 86 compounds. These were filtered using SwissADME, ProTox 3.0, and DataWarrior, yielding 15 compounds with favourable drug-likeness and safety profiles. We generated a highly accurate 3D model of ASFV B175L with strong confidence scores for the structural accuracy, using AlphaFold3. The filtered compounds were then subjected to virtual screening with PyRx 0.8, and the 3 compounds with binding affinities ≤ -6 kcal/mol were selected for subsequent analysis. Molecular dynamics (MD) simulations were used to assess binding stability, including root mean square deviation and fluctuation (RMSD, RMSF), protein-ligand contacts, radius of gyration (rGyr), and solvent accessible surface area (SASA) using Schrödinger Maestro. Taken together, these in silico results suggest that T. cordifolia-derived Benzaldehyde, 5-bromo-2-hydroxy-, (5-trifluoromethyl-2-pyridyl) hydrazone, Carbamic acid, N-(3-oxo-4-isoxazolidinyl)-, benzyl ester, and 1H-Indol-5-ol may act as potential inhibitors of B175L and represent preliminary antiviral hits against ASFV, warranting further in vitro and in vivo validation.
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BibTeX
@article{karunarathne2026silico,
title = {{In silico pharmacological analysis of Tinospora cordifolia compounds targeting African swine fever virus B175L}},
author = {Kasuni Karunarathne and Saumya Poorni and Nethra Jayampathi and Hasitha Dhananjaya and Anju Hasintha and Malinda Hulugalla and N. M. T. Anupama and Nadeeka Nethmini and Naveed Iqbal and Barana Jayawardana and Lakmal Ranathunga},
journal = {PLoS ONE},
year = {2026},
month = jun,
doi = {10.1371/journal.pone.0341938},
url = {https://doi.org/10.1371/journal.pone.0341938},
note = {CC BY},
}
RIS
TY - JOUR
TI - In silico pharmacological analysis of Tinospora cordifolia compounds targeting African swine fever virus B175L
AU - Kasuni Karunarathne
AU - Saumya Poorni
AU - Nethra Jayampathi
AU - Hasitha Dhananjaya
AU - Anju Hasintha
AU - Malinda Hulugalla
AU - N. M. T. Anupama
AU - Nadeeka Nethmini
AU - Naveed Iqbal
AU - Barana Jayawardana
AU - Lakmal Ranathunga
PY - 2026
DA - 2026/06/03
JO - PLoS ONE
DO - 10.1371/journal.pone.0341938
UR - https://doi.org/10.1371/journal.pone.0341938
AB - African swine fever virus (ASFV) is a highly lethal DNA virus that suppresses the host's immune response by establishing infection. B175L, one of its key immune-evasion proteins, directly inhibits STING-mediated type I interferon (IFN-I) signalling, thereby preventing the activation of antiviral defences. Thus, targeting B175L could be a promising strategy for antiviral drug development as effective ASFV inhibitors remain unidentified. In this study, we investigated the potential of Tinospora cordifolia's bioactive compounds to disrupt B175L's function and restore immune signalling. Gas chromatography-mass spectrometry (GC-MS) analysis of the methanol extract from T. cordifolia stems identified 86 compounds. These were filtered using SwissADME, ProTox 3.0, and DataWarrior, yielding 15 compounds with favourable drug-likeness and safety profiles. We generated a highly accurate 3D model of ASFV B175L with strong confidence scores for the structural accuracy, using AlphaFold3. The filtered compounds were then subjected to virtual screening with PyRx 0.8, and the 3 compounds with binding affinities ≤ -6 kcal/mol were selected for subsequent analysis. Molecular dynamics (MD) simulations were used to assess binding stability, including root mean square deviation and fluctuation (RMSD, RMSF), protein-ligand contacts, radius of gyration (rGyr), and solvent accessible surface area (SASA) using Schrödinger Maestro. Taken together, these in silico results suggest that T. cordifolia-derived Benzaldehyde, 5-bromo-2-hydroxy-, (5-trifluoromethyl-2-pyridyl) hydrazone, Carbamic acid, N-(3-oxo-4-isoxazolidinyl)-, benzyl ester, and 1H-Indol-5-ol may act as potential inhibitors of B175L and represent preliminary antiviral hits against ASFV, warranting further in vitro and in vivo validation.
SN - 1932-6203
ER -