Skip to content
Research Article Open access CC BY 4.0

Computational Screening of Medicinal Plant Phytochemicals to Discover Potent Inhibitors against Hepatitis B Virus

Vikas Jha, Kabir Thakur, Navdeep Kaur, Vrushali Dhamapurkar, Omkar Bhosale, Pankaj Mhatre, Mansi Mulay, Ashish Jhangiani, Diksha Rai, Himadri Yadav

Journal of Advances in Biology & Biotechnology · pp. 22–38 · Published 7 Jul 2022

10.9734/jabb/2022/v25i430276

Abstract

Hepatitis B virus (HBV) infections are infamous to cause liver damage, hepatocellular carcinoma, and cirrhosis, all of which can be fatal in nature. Nucleotide analogues, which target viral reverse transcriptase, and interferon therapy, which is known to have side effects in recipients, are currently being used to treat such infections. Increasingly, the growing viral resistance towards the first line of drugs has been a concern for the healthcare system worldwide, and therefore the need for new therapeutic interventions has been noted and novel viral targets are being explored. The HBV core protein (HBc), which regulates several viral replication checkpoints in the host cell, is one such possible target for therapeutic development. In this study, we use in silico approach to investigate the potential of various phytochemicals and natural compounds to be developed as antiviral medicines that target HBc protein. For which, the compounds were collected from databases and potential candidates were screened and shortlisted based on their pharmacokinetics and drug-likeness using Lipinski’s rule of five. Further, the chosen phytochemicals were subjected to docking analysis, and binding affinities were evaluated to set a cut-off value for selecting the best interactions, which showed better binding energy values compared to standard anti-HBV drugs. Further, the two- and three-dimensional interactions of the ligand and target protein complexes were studied to gain insights into the ligand-target bonding patterns, and bioavailability and toxicity profiles were analyzed to understand the safety and efficacy of the selected compounds to be developed as anti-HBV interventions. Upon complete inspection, Ingenol was identified as the best candidate among the chosen phytochemicals, followed by I-asarinin and Withaferin. We hope that the findings from this study will be useful in the development of anti-HBV drug candidates or formulations.

Molecular docking phytochemicals toxicity testing bioavailability binding energy core protein hepatocellular carcinoma

References (23)

  1. 1 SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules [DOI]
  2. 2 ProTox-II: a webserver for the prediction of toxicity of chemicals [DOI]
  3. 3 ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties [DOI]
  4. 4 Update on global epidemiology of viral hepatitis and preventive strategies [DOI]
  5. 5 Analysis of the Physicochemical Properties of Acaricides Based on Lipinski's Rule of Five [DOI]
  6. 6 Molecular docking study of potential phytochemicals and their effects on the complex of SARS-CoV2 spike protein and human ACE2 [DOI]
  7. 7 A function of the hepatitis B virus precore protein is to regulate the immune response to the core antigen [DOI]
  8. 8 In silico screening of natural compounds against COVID-19 by targeting Mpro and ACE2 using molecular docking. [DOI]
  9. 9 Mechanisms of Hepatitis B Virus Persistence [DOI]
  10. 10 Hepatocellular carcinoma: role of hepatitis B and hepatitis C viruses proteins in hepatocarcinogenesis [DOI]
  11. 11 Molecular Mechanisms Underlying Occult Hepatitis B Virus Infection [DOI]
  12. 12 From hepatitis A to E: A critical review of viral hepatitis [DOI]
  13. 13 Hepatitis B prevention, diagnosis, treatment and care: a review [DOI]
  14. 14 In silico Molecular Docking, DFT Analysis and ADMET Studies of Carbazole Alkaloid and Coumarins from Roots of Clausena anisata: A Potent Inhibitor for Quorum Sensing [DOI]
  15. 15 Drug Discovery, Drug-Likeness Screening, and Bioavailability: Development of Drug-Likeness Rule for Natural Products [DOI]
  16. 16 Identification of potential anticancer phytochemicals against colorectal cancer by structure-based docking studies [DOI]
  17. 17 Hepatitis B core protein as a therapeutic target [DOI]
  18. 18 In silico identification of potential inhibitors against main protease of SARS-CoV-2 6LU7 from Andrographis panniculata via molecular docking, binding energy calculations and molecular dynamics simulation studies [DOI]
  19. 19 In silico evaluation of antimicrobial, antihyaluronidase and bioavailability parameters of rosmarinic acid in Perilla frutescens leaf extracts [DOI]
  20. 20 Phylodynamic and Phylogeographic Analysis of Hepatitis Delta Virus Genotype 3 Isolated in South America [DOI]
  21. 21 Screening and molecular docking of selected phytochemicals against NS5B polymerase of hepatitis c virus.
  22. 22 Towards the Identification of Novel Phytochemical Leads as Macrodomain Inhibitors of Chikungunya Virus Using Molecular Docking Approach [DOI]
  23. 23 Molecular Docking and Dynamic Simulation Studies of Benzoylated Emodin into HBV Core Protein [DOI]

Cited by 5

Unveiling the anti-diabetic agents by exploring the Hibiscus rosa-sinensus for its therapeutic phyto-constituents: An integrated computer-aided drug designing approach

Uzma Arshad, Nusrat Shafiq, Shagufta Parveen · Results in Chemistry · 2025

Showing 1 of 5 known citations — external sources report more than can currently be individually listed.

Related research

Article metrics

Real usage data collected on this platform.

20

Page views

0

PDF downloads

2

Outbound clicks

5

Citations

Views over time

Views by country

Approximate, from request IP at view time — not citizenship or institution. Countries with fewer than 5 views are grouped as "Other".

Traffic sources

Referring site, by host.

Views and downloads exclude known bots/crawlers. Citations combines this platform's own DOI-resolved index with each external source's own reported total — see Cited by above for individually listed citing works. Last refreshed 0 seconds ago.