In silico approach to identify putative drugs from natural products for human papillomavirus (HPV) which cause cervical cancer
Rohitkumar Kotadiya, John J. Georrge · Zenodo (CERN European Organization for Nuclear Research) · 2015
ABSTRACT: Cervical cancer is a malignant neoplasm of the cervix uteri that starts in the cervix and is the second most common type of cancer in women worldwide. Human papillomavirus (HPV) is the primary causal agent of cervical cancer. Among high-risk strains, HPV 16 is the most closely associated with cervical carcinoma. The two early proteins of HPV 16, E6 and E7, play a significant role in tumour formation. The proteins E6 and E7 are involved in cellular transformation. The transforming properties of E6 and E7 proteins result, in part, from their ability to modulate many host proteins that regulate cell growth and differentiation. The present study was carried out to identify novel putative drugs, which bind with both E6 and E7 proteins of HPV which causes cervical cancer. The drug targets E6 and E7 were carefully chosen from literature and the 3D structure was modelled by ab initio method. The natural product library was constructed from various databases and literature to find the most suitable putative drug. All the ligands were docked using Molegro Virtual Docker and the lead molecules were investigated for ADME and toxicity.