SCOPUS 정보 검색 플랫폼

Volumn 5, Issue 71, 2015, Pages 58055-58064

Design of novel potential aromatase inhibitors via hybrid pharmacophore approach: Docking improvement using the QM/MM method

(5) Khodarahmi, Ghadamali a Asadi, Parvin a Farrokhpour, Hossein b Hassanzadeh, Farshid a Dinari, Mohammad b

a ISFAHAN UNIVERSITY OF MEDICAL SCIENCES (Iran)

b ISFAHAN UNIVERSITY OF TECHNOLOGY (Iran)

Author keywords

[No Author keywords available]

Indexed keywords

CELL CULTURE; LIGANDS; MOLECULAR MODELING; PHARMACODYNAMICS; QUANTUM THEORY;

AROMATASE INHIBITORS; BREAST CANCER CELLS; CYTOTOXIC ACTIVITIES; GEOMETRICAL STRUCTURE; INTERACTION ENERGIES; PHYSICOCHEMICAL FEATURES; POTENTIAL INHIBITORS; QUANTUM MECHANICAL/MOLECULAR MECHANICAL;

BINDING ENERGY;

EID: 84936972472 PISSN: None EISSN: 20462069 Source Type: Journal
DOI: 10.1039/c5ra10097f Document Type: Article

Times cited : (28)

References (47)

1
- 84928673838
- P. P. Kore M. M. Mutha R. V. Antre R. J. Oswal S. S. Kshirsagar Open J. Med. Chem. 2012 2 139 148
- (2012) Open J. Med. Chem. , vol.2 , pp. 139-148
- Kore, P.P.¹ Mutha, M.M.² Antre, R.V.³ Oswal, R.J.⁴ Kshirsagar, S.S.⁵

2
- 84891904880
- G. Sliwoski S. Kothiwale J. Meiler E. W. Lowe Pharmacol. Rev. 2014 66 334 395
- (2014) Pharmacol. Rev. , vol.66 , pp. 334-395
- Sliwoski, G.¹ Kothiwale, S.² Meiler, J.³ Lowe, E.W.⁴

3
- 1642357706
- W. L. Jorgensen Science 2004 303 1813 1818
- (2004) Science , vol.303 , pp. 1813-1818
- Jorgensen, W.L.¹

4
- 0036520840
- R. D. Taylor P. J. Jewsbury J. W. Essex J. Comput.-Aided Mol. Des. 2002 16 151 166
- (2002) J. Comput.-Aided Mol. Des. , vol.16 , pp. 151-166
- Taylor, R.D.¹ Jewsbury, P.J.² Essex, J.W.³

5
- 33748276474
- S. F. Sousa P. A. Fernandes M. J. Ramos Proteins: Struct., Funct., Bioinf. 2006 65 15 26
- (2006) Proteins: Struct., Funct., Bioinf. , vol.65 , pp. 15-26
- Sousa, S.F.¹ Fernandes, P.A.² Ramos, M.J.³

6
- 78149395851
- P. P. Roy K. Roy J. Pharm. Pharmacol. 2010 62 1717 1728
- (2010) J. Pharm. Pharmacol. , vol.62 , pp. 1717-1728
- Roy, P.P.¹ Roy, K.²

7
- 34548200847
- R. T. Kroemer Curr. Protein Pept. Sci. 2007 8 312 328
- (2007) Curr. Protein Pept. Sci. , vol.8 , pp. 312-328
- Kroemer, R.T.¹

8
- 0029705324
- D. S. Goodsell G. M. Morris A. J. Olson J. Mol. Recognit. 1996 9 1 5
- (1996) J. Mol. Recognit. , vol.9 , pp. 1-5
- Goodsell, D.S.¹ Morris, G.M.² Olson, A.J.³

9
- 84879224111
- M. Xu M. A. Lill Drug Discovery Today: Technol. 2013 10 411 418
- (2013) Drug Discovery Today: Technol. , vol.10 , pp. 411-418
- Xu, M.¹ Lill, M.A.²

10
- 41949132916
- M. Totrov R. Abagyan Curr. Opin. Struct. Biol. 2008 18 178 184
- (2008) Curr. Opin. Struct. Biol. , vol.18 , pp. 178-184
- Totrov, M.¹ Abagyan, R.²

11
- 20344403522
- A. E. Cho V. Guallar B. Berne R. Friesner J. Comput. Chem. 2005 26 915 931
- (2005) J. Comput. Chem. , vol.26 , pp. 915-931
- Cho, A.E.¹ Guallar, V.² Berne, B.³ Friesner, R.⁴

12
- 34548430376
- K. Raha M. T. B. Peters B. Wang N. Yu A. M. Wollacott L. M. Westerhoff K. M. Merz Drug Discovery Today 2007 12 725 731
- (2007) Drug Discovery Today , vol.12 , pp. 725-731
- Raha, K.¹ Peters, M.T.B.² Wang, B.³ Yu, N.⁴ Wollacott, A.M.⁵ Westerhoff, L.M.⁶ Merz, K.M.⁷

13
- 0035451906
- H. Liu M. Elstner E. Kaxiras T. Frauenheim J. Hermans W. Yang Proteins: Struct., Funct., Genet. 2001 44 484 489
- (2001) Proteins: Struct., Funct., Genet. , vol.44 , pp. 484-489
- Liu, H.¹ Elstner, M.² Kaxiras, E.³ Frauenheim, T.⁴ Hermans, J.⁵ Yang, W.⁶

14
- 84925389025
- A. Warshel Angew. Chem. 2014 53 10020 10031
- (2014) Angew. Chem. , vol.53 , pp. 10020-10031
- Warshel, A.¹

15
- 79959716869
- S. Grimme Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2011 211 228
- (2011) Wiley Interdiscip. Rev.: Comput. Mol. Sci. , pp. 211-228
- Grimme, S.¹

16
- 77951226274
- S. C. L. Kamerlin A. Warshel Proteins: Struct., Funct., Bioinf. 2010 78 1339 1375
- (2010) Proteins: Struct., Funct., Bioinf. , vol.78 , pp. 1339-1375
- Kamerlin, S.C.L.¹ Warshel, A.²

17
- 0003461132
- Wiley
- A. Warshel, Computer Modeling of Chemical Reactions in Enzymes and Solutions, Wiley, 1997
- (1997) Computer Modeling of Chemical Reactions in Enzymes and Solutions
- Warshel, A.¹

18
- 84924064113
- M. Repic R. Vianello M. Purg F. Duarte P. Bauer S. C. L. Kamerlin J. Mavri Proteins: Struct., Funct., Bioinf. 2014 82 3347 3355
- (2014) Proteins: Struct., Funct., Bioinf. , vol.82 , pp. 3347-3355
- Repic, M.¹ Vianello, R.² Purg, M.³ Duarte, F.⁴ Bauer, P.⁵ Kamerlin, S.C.L.⁶ Mavri, J.⁷

19
- 11144239571
- C. Lazar A. Kluczyk T. Kiyota Y. Konishi J. Med. Chem. 2004 47 6973 6982
- (2004) J. Med. Chem. , vol.47 , pp. 6973-6982
- Lazar, C.¹ Kluczyk, A.² Kiyota, T.³ Konishi, Y.⁴

20
- 77957569155
- R. A. Rane V. N. Telvekar Bioorg. Med. Chem. Lett. 2010 20 5681 5685
- (2010) Bioorg. Med. Chem. Lett. , vol.20 , pp. 5681-5685
- Rane, R.A.¹ Telvekar, V.N.²

21
- 78449284852
- K. V. Sashidhara A. Kumar M. Kumar J. Sarkar S. Sinha Bioorg. Med. Chem. Lett. 2010 20 7205 7211
- (2010) Bioorg. Med. Chem. Lett. , vol.20 , pp. 7205-7211
- Sashidhara, K.V.¹ Kumar, A.² Kumar, M.³ Sarkar, J.⁴ Sinha, S.⁵

22
- 43949112301
- S. Rizzo C. Riviere L. Piazzi R. Stefano B. Alessandra S. Gobbi M. Bartolini V. Andrisano F. Morroni A. Tarozzi J. P. Monti A. Rampa J. Med. Chem. 2008 51 2883 2886
- (2008) J. Med. Chem. , vol.51 , pp. 2883-2886
- Rizzo, S.¹ Riviere, C.² Piazzi, L.³ Stefano, R.⁴ Alessandra, B.⁵ Gobbi, S.⁶ Bartolini, M.⁷ Andrisano, V.⁸ Morroni, F.⁹ Tarozzi, A.¹⁰ Monti, J.P.¹¹ Rampa, A.¹²

23
- 76749095030
- F. W. Muregi A. Ishi Drug Dev. Res. 2010 71 20 32
- (2010) Drug Dev. Res. , vol.71 , pp. 20-32
- Muregi, F.W.¹ Ishi, A.²

24
- 84857207224
- P. Molina A. Tarraga F. Oton Org. Biomol. Chem. 2012 10 1711 1724
- (2012) Org. Biomol. Chem. , vol.10 , pp. 1711-1724
- Molina, P.¹ Tarraga, A.² Oton, F.³

25
- 61849166251
- X. D. Yang X. H. Zeng Y. L. Zhang C. Qing W. J. Song L. Li H. B. Zhang Bioorg. Med. Chem. Lett. 2009 19 1892 1895
- (2009) Bioorg. Med. Chem. Lett. , vol.19 , pp. 1892-1895
- Yang, X.D.¹ Zeng, X.H.² Zhang, Y.L.³ Qing, C.⁴ Song, W.J.⁵ Li, L.⁶ Zhang, H.B.⁷

26
- 84862822269
- X. D. Yang W. C. Wan X. Y. Deng Y. Li L. J. Yang L. Li H. B. Zhang Bioorg. Med. Chem. Lett. 2012 22 2726 2729
- (2012) Bioorg. Med. Chem. Lett. , vol.22 , pp. 2726-2729
- Yang, X.D.¹ Wan, W.C.² Deng, X.Y.³ Li, Y.⁴ Yang, L.J.⁵ Li, L.⁶ Zhang, H.B.⁷

27
- 84879684460
- W. Chen X. Y. Deng Y. Li L. J. Yang W. C. Wan X. Q. Wang H. B. Zhang X. D. Yang Bioorg. Med. Chem. Lett. 2013 23 4297 4302
- (2013) Bioorg. Med. Chem. Lett. , vol.23 , pp. 4297-4302
- Chen, W.¹ Deng, X.Y.² Li, Y.³ Yang, L.J.⁴ Wan, W.C.⁵ Wang, X.Q.⁶ Zhang, H.B.⁷ Yang, X.D.⁸

28
- 84878357528
- D. Wang F. Gao Chem. Cent. J. 2013 7 95 110
- (2013) Chem. Cent. J. , vol.7 , pp. 95-110
- Wang, D.¹ Gao, F.²

29
- 77955553428
- A. S. ElAzab M. AlOmar A. Abdel Eur. J. Med. Chem. 2010 45 4188 4198
- (2010) Eur. J. Med. Chem. , vol.45 , pp. 4188-4198
- Elazab, A.S.¹ Alomar, M.² Abdel, A.³

30
- 84929991898
- P. S. Pallan C. Wang L. Lei F. K. Yoshimoto R. J. Auchus M. R. Waterman F. P. Guengerich M. Egli J. Biol. Chem. 2015 290 13128 13143
- (2015) J. Biol. Chem. , vol.290 , pp. 13128-13143
- Pallan, P.S.¹ Wang, C.² Lei, L.³ Yoshimoto, F.K.⁴ Auchus, R.J.⁵ Waterman, M.R.⁶ Guengerich, F.P.⁷ Egli, M.⁸

31
- 84922311088
- P. S. Pallan L. D. Nagy L. Lei E. Gonzalez V. M. Kramlinger C. M. Azumaya Z. Wawrzak M. R. Waterman F. P. Guengerich M. Egli Biol. Chem. 2015 290 3248 3268
- (2015) Biol. Chem. , vol.290 , pp. 3248-3268
- Pallan, P.S.¹ Nagy, L.D.² Lei, L.³ Gonzalez, E.⁴ Kramlinger, V.M.⁵ Azumaya, C.M.⁶ Wawrzak, Z.⁷ Waterman, M.R.⁸ Guengerich, F.P.⁹ Egli, M.¹⁰

32
- 84906874549
- S. Goyal Y. Xiao N. A. Porter L. Xu F. P. Guengerich J. Lipid Res. 2014 55 1933 1943
- (2014) J. Lipid Res. , vol.55 , pp. 1933-1943
- Goyal, S.¹ Xiao, Y.² Porter, N.A.³ Xu, L.⁴ Guengerich, F.P.⁵

33
- 84892899479
- G. Chowdhury N. Shibata H. Yamazaki F. Peter Guengerich Chem. Res. Toxicol. 2014 27 147 156
- (2014) Chem. Res. Toxicol. , vol.27 , pp. 147-156
- Chowdhury, G.¹ Shibata, N.² Yamazaki, H.³ Peter Guengerich, F.⁴

34
- 84962441184
- J. C. Hackett R. W. Brueggemeier C. M. Hadad J. Am. Chem. Soc. 2005 127 5224 5237
- (2005) J. Am. Chem. Soc. , vol.127 , pp. 5224-5237
- Hackett, J.C.¹ Brueggemeier, R.W.² Hadad, C.M.³

35
- 18844443185
- R. W. Brueggemeier J. C. Hackett E. S. Diaz-Cruz Endocr. Rev. 2005 26 331 345
- (2005) Endocr. Rev. , vol.26 , pp. 331-345
- Brueggemeier, R.W.¹ Hackett, J.C.² Diaz-Cruz, E.S.³

36
- 84873332575
- G. A. Khodarahmi M. R. Khajouei G. H. Hakimelahi D. Abedi E. Jafari F. Hassanzadeh Res. Pharm. Sci. 2012 7 151 158
- (2012) Res. Pharm. Sci. , vol.7 , pp. 151-158
- Khodarahmi, G.A.¹ Khajouei, M.R.² Hakimelahi, G.H.³ Abedi, D.⁴ Jafari, E.⁵ Hassanzadeh, F.⁶

37
- 84862125384
- F. Hassanzadeh E. Jafari G. H. Hakimelahi M. R. Khajouei M. Jalali G. A. Khodarahmi Res. Pharm. Sci. 2012 7 87 94
- (2012) Res. Pharm. Sci. , vol.7 , pp. 87-94
- Hassanzadeh, F.¹ Jafari, E.² Hakimelahi, G.H.³ Khajouei, M.R.⁴ Jalali, M.⁵ Khodarahmi, G.A.⁶

38
- 0027255772
- R. Whomsley I. E. Fernandez P. J. Nicholls H. J. Smith P. Lombardi V. Pestellin J. Steroid Biochem. Mol. Biol. 1993 44 675 676
- (1993) J. Steroid Biochem. Mol. Biol. , vol.44 , pp. 675-676
- Whomsley, R.¹ Fernandez, I.E.² Nicholls, P.J.³ Smith, H.J.⁴ Lombardi, P.⁵ Pestellin, V.⁶

39
- 0035695774
- G. A. Khodarahmi C. A. Laughton H. J. Smith P. J. Nicholls J. Enzyme Inhib. 2001 16 401 416
- (2001) J. Enzyme Inhib. , vol.16 , pp. 401-416
- Khodarahmi, G.A.¹ Laughton, C.A.² Smith, H.J.³ Nicholls, P.J.⁴

40
- 32344447401
- M. R. Saberi T. K. Vinh S. W. Yee B. J. N. Griffiths P. J. Evans C. Simons J. Med. Chem. 2006 49 1016 1022
- (2006) J. Med. Chem. , vol.49 , pp. 1016-1022
- Saberi, M.R.¹ Vinh, T.K.² Yee, S.W.³ Griffiths, B.J.N.⁴ Evans, P.J.⁵ Simons, C.⁶

41
- 59449087748
- M. A. C. Neves T. C. P. Dinis G. Colombo M. L. S. Melo J. Med. Chem. 2009 52 143 150
- (2009) J. Med. Chem. , vol.52 , pp. 143-150
- Neves, M.A.C.¹ Dinis, T.C.P.² Colombo, G.³ Melo, M.L.S.⁴

42
- 79957614697
- N. Suvannang C. Nantasenamat C. Isarankura-Na-Ayudhya V. Prachayasittikul Molecules 2011 16 3597 3617
- (2011) Molecules , vol.16 , pp. 3597-3617
- Suvannang, N.¹ Nantasenamat, C.² Isarankura-Na-Ayudhya, C.³ Prachayasittikul, V.⁴

43
- 84862907043
- J. Sgrignani A. Magistrat J. Chem. Inf. Model. 2012 52 1595 1606
- (2012) J. Chem. Inf. Model. , vol.52 , pp. 1595-1606
- Sgrignani, J.¹ Magistrat, A.²

44
- 25844525545
- The Scripps Research Institute Molecular Graphics Laboratory, California
- R. Huey and G. M. Morris, Using AutoDock4 with AutoDockTools: A Tutorial, The Scripps Research Institute Molecular Graphics Laboratory, California, 2006
- (2006) Using AutoDock4 with AutoDockTools: A Tutorial
- Huey, R.¹ Morris, G.M.²

45
- 33644836657
- A. D. Favia A. Cavalli M. Masetti A. Carotti M. Recanatini Proteins: Struct., Funct., Bioinf. 2006 62 1074 1087
- (2006) Proteins: Struct., Funct., Bioinf. , vol.62 , pp. 1074-1087
- Favia, A.D.¹ Cavalli, A.² Masetti, M.³ Carotti, A.⁴ Recanatini, M.⁵

46
- 33846625922
- Gaussian. Inc., Wallingford CT
- M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman and G. Scalmani, Gaussian Development Version, Revision B.01, Gaussian. Inc., Wallingford CT, 2009
- (2009) Gaussian Development Version, Revision B.01
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Scuseria, G.E.⁴ Robb, M.A.⁵ Cheeseman, J.R.⁶ Scalmani, G.⁷

47
- 0033515394
- S. Dapprich I. Komaromi K. S. Byun K. Morokuma M. J. Frisch J. Mol. Struct.: THEOCHEM 1999 462 1 21
- (1999) J. Mol. Struct.: THEOCHEM , vol.462 , pp. 1-21
- Dapprich, S.¹ Komaromi, I.² Byun, K.S.³ Morokuma, K.⁴ Frisch, M.J.⁵

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.