Virtual screening and docking exploration on estrogen receptor: An in silico approach to decipher novel anticancer agents

Indian Journal of Biotechnology

Volumn 11, Issue 4, 2012, Pages 389-395

  Meshram, Rohan J ^a   Bhiogade, Nilesh H ^b   Gacche, Rajesh N ^a   Jangle, Suresh N ^b  

^a SWAMI RAMANAND TEERTH MARATHWADA UNIVERSITY   (India)

^b PRAVARA INSTITUTE OF MEDICAL SCIENCES   (India)

Author keywords

Breast cancer; Docking; Estrogen receptor; Melatonin; Violacein; Virtual screening

Indexed keywords

ANTINEOPLASTIC AGENT; ESTRADIOL; ESTROGEN RECEPTOR; INDOLE DERIVATIVE; MELATONIN; NATURAL PRODUCT; UNCLASSIFIED DRUG; VIOLACEIN;

ANTINEOPLASTIC ACTIVITY; ARTICLE; CHROMOBACTERIUM VIOLACEUM; COMPUTER MODEL; PROTEIN STRUCTURE; VIRTUAL REALITY;

EID: 84873932945     PISSN: 09725849     EISSN: 09750967     Source Type: Journal    
DOI: None     Document Type: Article

References (40)

1. Binart N, Ormandy C J & Kelly P A, Mammary gland development and the prolactin receptor, Adv Exp Med Biol, 480 (2000) 85-92.
2. Russo I H & Russo J, Role of hormones in mammary cancer initiation and progression, J Mammary Gland Biol Neoplasia, 3 (1998) 49-61.
3. Tanos T & Brisken C, What signals operate in the mammary niche? Breast Dis, 29 (2008) 69-82.
4. Maestroni G J, The immune neuroendocrine role of melatonin, J Pineal Res, 14 (1993) 1-10.
5. Blask D E, Melatonin, sleep disturbance and cancer risk, Sleep Med Rev, 13 (2009) 257-64.
6. Blask D E, Sauer L A & Dauchy R T, Melatonin as a chronobiotic/anticancer agent: Cellular, biochemical, and molecular mechanisms of action and their implications for circadian-based cancer therapy, Curr Top Med Chem, 2 (2002) 113-132.
7. Lissoni P, Is there a role for melatonin in supportive care?, Support Care Cancer, 10 (2002) 110-116.
8. Blask D E, Sauer L A, Dauchy R T, Holowachuk E W, Ruhoff M S et al, Melatonin inhibition of cancer growth in vivo involves suppression of tumour fatty acid metabolism via melatonin receptor-mediated signal transduction events, Cancer Res, 59 (1999) 4693-701.
9. González A, Alvarez-García V, Martínez-Campa C, Mediavilla MD, Alonso-González C et al, In vivo inhibition of the estrogen sulfatase enzyme and growth of DMBAinduced mammary tumours by melatonin, Curr Cancer Drug Targets, 10 (2010) 279-286.
10. González A, Cos S, Martinez-Campa C, Alonso-Gonzalez C, Sanchez-Mateos S et al, Selective estrogen enzyme modulator actions of melatonin in human breast cancer cells, Pineal Res, 45 (2008) 86-2.
11. Cos S, González A, Güezmes A, Mediavilla M D, Martínez-Campa C et al, Melatonin inhibits the growth of DMBAinduced mammary tumours by decreasing the local biosynthesis of estrogens through the modulation of aromatase activity, Int J Cancer, 118 (2006) 274-278.
12. Cos S, Martínez-Campa C, Mediavilla M D & Sánchez-Barceló E J, Melatonin modulates aromatase activity in MCF-7 human breast cancer cells, Pineal Res, 38 (2005) 136-142.
13. deCarvalho D D, Costa F T, Duran N & Haun M, Cytotoxic activity of violacein in human colon cancer cells, Toxicol In Vitro, 20 (2006) 1514-1521.
14. Saraiva V S, Marshall J C, Cools-Lartigue J & Burnier M N Jr, Cytotoxic effects of violacein in human uveal melanoma cell lines, Melanoma Res, 14 (2004) 421-424.
15. Kodach L L, Bos C L, Durán N, Peppelenbosch M P, Ferreira C V et al, Violacein synergistically increases 5-fluorouracil cytotoxicity, induces apoptosis and inhibits Akt-mediated signal transduction in human colorectal cancer cells, Carcinogenesis, 27 (2006) 508-516.
16. Kiefer T, Ram P T, Yuan L & Hill S M, Melatonin inhibits estrogen receptor transactivation and cAMP levels in breast cancer cells, Breast Cancer Res Treat, 71 (2002) 37-45.
17. Wishart D S, Knox C, Guo A C, Cheng D, Shrivastava S et al., DrugBank: A knowledgebase for drugs, drug actions and drug targets, Nucleic Acids Res, 36 (2008) D901-D906.
18. Wishart D S, Knox C, Guo A C, Shrivastava S, Hassanali M et al, DrugBank: A comprehensive resource for in silico drug discovery and exploration, Nucleic Acids Res, 34 (2006) D668-D672.
19. Thompson M A, Michael C & Zerner A, Theoretical examination of the electronic structure and spectroscopy of the photosynthetic reaction center from Rhodopseudomonas viridis, J Am Chem Soc, 113 (1991) 8210-8215.
20. +/crown-ether interactions: A hybrid quantum mechanicalmolecular mechanical study, J Phys Chem, 98 (1994) 10465-10476.
21. Thompson M A & Schenter G K, Excited states of the bacteriochlorophyll b dimer of Rhodopseudomonas viridis: A QM/MM study of the photosynthetic reaction center that includes MM polarization, J Phys Chem, 99 (1995) 6374-6386.
22. Thompson M A, QM/MMpol: A consistent model for solute/solvent polarization. Application to the aqueous solvation and spectroscopy of formaldehyde, acetaldehyde, and acetone, J Phys Chem, 100 (1996) 14492-14507.
23. Stewart J J P, Optimization of parameters for semiempirical methods II. Applications, J Comput Chem, 10 (1989) 221-264.
24. Stewart J J P, Optimization of parameters for semiempirical methods I. Method, J Comput Chem, 10 (1989) 209-220.
25. Gasteiger J, Rudolph C & Sadowski J, Automatic generation of 3D-atomic coordinates for organic molecules, Tetrahedron Comput Methodol, 3 (1990) 537-547.
26. Thompson M A, ArgusLab 4.0, Planaria Software LLC, Seattle. (http://www.ArgusLab.com.).
27. Voigt J H, Bienfait B, Wang S & Nicklaus M C, Comparison of the NCI open database with seven large chemical structural databases, J Chem Inf Comput Sci, 41 (2001) 702-712.
28. Seiler K P, George G A, Happ M P, Bodycombe N E, Carrinski H A et al, ChemBank: A small-molecule screening and cheminformatics resource database, Nucleic Acids Res, 36 (2008) D351-D359.
29. Goto S, Okuno Y, Hattori M, Nishioka T & Kanehisa M, Ligand: Database of chemical compounds and reactions in biological pathways, Nucleic Acids Res, 30 (2002) 402-404.
30. von Grotthuss M, Pas J & Rychlewski L, Ligand-Info, searching for similar small compounds using index profiles, Bioinformatics, 19 (2003) 1041-1042.
31. vo Grotthuss M, Koczyk G, Pas J, Wyrwicz L S & Rychlewski L, Ligand. Info small-molecule Meta-Database, Comb Chem High Throughput Screen, 7 (2004) 757-61.
32. Miteva M A, Violas S, Montes M, Gomez D, Tuffery P et al, FAF-Drugs: Free ADME/tox filtering of compound collections, Nucleic Acids Res, 34 (2006) 738-744.
33. Lagorce D, Sperandio O, Galons H, Miteva M A & Villoutreix B O, FAF-Drugs2: Free ADME/tox filtering tool to assist drug discovery and chemical biology projects, BMC Bioinformatics, 9 (2008) 1-9.
34. Miteva M A, Guyon F & Tuffery P, Frog2: Efficient 3D conformation ensemble generator for small compounds, Nucleic Acids Res, 38 (2010) W622-W627.
35. Leite T B, Gomes D, Miteva M A, Chomilier J, Villoutreix B O et al, Frog: A free online drug 3D conformation generator, Nucleic Acids Res, 35 (2007) W568-W572.
36. Berman H M, Westbrook J, Feng Z, Gilliland G, Bhat T N et al, The protein data bank, Nucleic Acids Res, 28 (2000) 235-42.
37. Berman H M, Battistuz T, Bhat T N, Bluhm W F, Bourne P E et al, The protein data bank, Acta Crystallogr D. Biol Crystallogr, 58 (2002) 899-907.
38. Guex N & Peitsch M C, SWISS-MODEL and the Swiss-PdbViewer: An environment for comparative protein modeling, Electrophoresis, 18 (1997) 2714-2723.
39. Tanebaum D M, Wang Y, Williams S P & Sigler P B, Crystallographic comparison of the estrogen and progesterone receptor's ligand binding domains, Biochemistry, 95 (1998) 5998-6003.
40. Russo J, Fernandez S V, Russo P A, Fernbaugh R, Sheriff F S et al, 17-Beta-estradiol induces transformation and tumorigenesis in human breast epithelial cells, FASEB J, 20 (2006) 1622-1634.