title: 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.
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.
authors.affiliation: Department of Biotechnology, G. B. Pant Engineering College, Pauri Garhwal-246194, Uttarakhand, India ; Department of Molecular Biology & Genetic Engineering, College of Basic Sciences & Humanities, G. B. Pant University of Agriculture & Technology, Pantnagar-263145, Uttarakhand, India.
authors.forename: Rajesh Kumar
authors.initials: RK
authors.lastname: Pathak
authors.affiliation: Department of Biotechnology, G. B. Pant Engineering College, Pauri Garhwal-246194, Uttarakhand, India.
authors.forename: Mamta
authors.initials: M
authors.lastname: Baunthiyal
authors.affiliation: Department of Molecular Biology & Genetic Engineering, College of Basic Sciences & Humanities, G. B. Pant University of Agriculture & Technology, Pantnagar-263145, Uttarakhand, India.
authors.forename: Gohar
authors.initials: G
authors.lastname: Taj
authors.affiliation: Department of Molecular Biology & Genetic Engineering, College of Basic Sciences & Humanities, G. B. Pant University of Agriculture & Technology, Pantnagar-263145, Uttarakhand, India.
authors.forename: Anil
authors.initials: A
authors.lastname: Kumar
keywords: HBx; Hepatitis b virus; Liver cancer; Molecular docking; Natural compounds