Abstract:
Cervical cancer (CC) is one of the most common cancers in women worldwide in which most cases are
diagnosed with the Human Papilloma Virus (HPV). At the present time, there is neither a vaccine nor
a drug to prevent or to effectively treat HPV infection. In the recent decades, compounds originated
from marine organisms are well known for their novel chemical structures and wide range of biological
activities. In the frame of our ongoing program to identify natural compounds endowed with anticancer
bioactivities, this study conducted in silico assessment of 502 compounds originated from marine
organisms against E6 protein of HPV for potential inhibition activity. The tertiary structure of targeted
protein was constructed using SWISS-MODEL in which obtained Ramachandran plot proved the high
quality of the protein model with 87.7% residues located in the most favored region and 11.6%
residues allocated in the allowed region. All studied compounds were evaluated for drug-like and
pharmacokinetic properties. AutoDock 4.2.6 and AutoDock Vina 1.2.0 were utilized to investigate the
docking conformation of studied compounds towards E6 protein. High correlation coefficient between
the dock score of AutoDock 4.2.6 and AutoDock Vina 1.2.0 was recorded with the value of R = 0.62.
Docking outcomes in combination with ADMET studies identified compounds 153, 185 and 500 are
the top ‘‘hits’’ for further drug development based on dock score ranking and docking conformation
analysis, in particularly, compound 153 could be considered with caution due to its potent in causing
mutation.