title: In silico evaluation for the potential naturally available drugs for breast cancer.
abstract: Breast cancer is one of the major causes of deaths in women. During the incidence of breast cancer, the HER-2 is amplified and over expressed. This transmembrane receptor is involved in the signal transduction pathway. The present article evaluates 14 naturally available breast cancer drugs, in silico and the ADMET studies were conducted. The HER-2, a validate breast cancer target was taken for the present study. The protein was prepared for docking on the Discovery Studio 2.5. About 14 ligand molecules were used to dock with HER-2 after they were prepared for docking. The ADMET assessment was also done. The dock results showed that the ligand 4'-epidoxorubicin to be the potential drug with the highest dock score of 49.386. Among the 14 naturally available breast cancer drugs, our results evaluated that 4'-epidoxorubicin as the best drug for breast cancer. Further, the ADMET studies give an idea about the drug molecules.
authors: Department of Biochemistry, St. Marys College , Hyderabad, Andhra Pradesh , India.
authors: Shailima R D
authors: SR
authors: Vardhini
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry* / Q000493:pharmacokinetics* / Q000627:therapeutic use; D001943:Breast Neoplasms / Q000188:drug therapy* / Q000378:metabolism*; D003198:Computer Simulation; D006801:Humans; D008956:Models, Chemical; D008958:Models, Molecular; D058990:Molecular Targeted Therapy / Q000379:methods; D011485:Protein Binding; D018719:Erb-b2 Receptor Tyrosine Kinases / Q000737:chemistry* / Q000378:metabolism*
chemical_list: D000970:Antineoplastic Agents; D018719:Erb-b2 Receptor Tyrosine Kinases
keywords: 4′-epidoxorubicin; ADMET; ERBB2; HER-2; breast cancer; breast cancer drugs