ArticleBioinformation2014
Virtual screening of natural inhibitors to the predicted HBx protein structure of Hepatitis B Virus using molecular docking for identification of potential lead molecules for liver cancer.
Article in Bioinformation, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed, 27 citations in OpenAlex.
- Antiviral Compounds Screening Targeting HBx Protein of the Hepatitis B Virus.International journal of molecular sciences · 2022Article
- Computer aided identification of potential SARS CoV-2 main protease inhibitors from diterpenoids and biflavonoids ofJournal of biomolecular structure & dynamics · 2022Article
- Ellagic Acid: A Review on Its Natural Sources, Chemical Stability, and Therapeutic Potential.Oxidative medicine and cellular longevity · 2022Review
- Chemo-informatics guided study of natural inhibitors targeting rho GTPase: a lead for treatment of glaucoma.In silico pharmacology · 2021Article
- Computer aided screening of natural compounds targeting the E6 protein of HPV using molecular docking.Bioinformation · 2015Article
- Insights from the molecular docking of curcumin to the virulent factors of Helicobacter pylori.Bioinformation · 2015Article
Corrections and comments
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The HBx protein in Hepatitis B Virus (HBV) is a potential target for anti-liver cancer molecules. Therefore, it is of interest to screen known natural compounds against the HBx protein using molecular docking. However, the structure of HBx is not yet known. Therefore, the predicted structure of HBx using threading in LOMET was used for docking against plant derived natural compounds (curcumin, oleanolic acid, resveratrol, bilobetin, luteoline, ellagic acid, betulinic acid and rutin) by Molegro Virtual Docker. The screening identified rutin with binding energy of -161.65 Kcal/mol. Thus, twenty derivatives of rutin were further designed and screened against HBx. These in silico experiments identified compounds rutin01 (-163.16 Kcal/mol) and rutin08 (- 165.76 Kcal/mol) for further consideration and downstream validation.
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Registered trials
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