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 |
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Authors: | Rajesh Kumar Pathak Mamta Baunthiyal Gohar Taj Anil Kumar |
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Institution: | 1.Department of Biotechnology, G. B. Pant Engineering College, Pauri Garhwal-246194, Uttarakhand, India;2.Department of Molecular Biology & Genetic Engineering, College of Basic Sciences & Humanities, G. B. Pant University of Agriculture & Technology, Pantnagar-263145, Uttarakhand, India |
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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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Keywords: | Hepatitis b virus HBx Liver cancer Natural compounds Molecular docking |
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