SCOPUS 정보 검색 플랫폼

Volumn 18, Issue 1, 2012, Pages 295-306

Structural determinants of benzodiazepinedione/peptide-based p53-HDM 2 inhibitors using 3D-QSAR, docking and molecular dynamics

(5) Wang, Fangfang a Li, Yan b Ma, Zhi a Wang, Xia a Wang, Yonghua a

a NORTHWEST A F UNIVERSITY (China)

b DALIAN UNIVERSITY OF TECHNOLOGY (China)

Author keywords

3D QSAR; CoMFA; CoMSIA; HDM 2; Molecular docking; Molecular dynamics; p53

Indexed keywords

ANTINEOPLASTIC AGENT; BENZODIAZEPINE DERIVATIVE; HUMAN DOUBLE MINUTE 2 PROTEIN; HUMAN DOUBLE MINUTE 2 PROTEIN INHIBITOR; LIGAND; PEPTIDE; PROTEIN P53; REGULATOR PROTEIN; UNCLASSIFIED DRUG;

ANALYTIC METHOD; ARTICLE; BINDING AFFINITY; CELL CYCLE REGULATION; COMPARATIVE MOLECULAR FIELD ANALYSIS; COMPARATIVE MOLECULAR SIMILARITY INDEX ANALYSIS; DRUG BINDING SITE; DRUG DESIGN; DRUG POTENCY; DRUG PROTEIN BINDING; DRUG STRUCTURE; HYDROGEN BOND; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR MODEL; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SIMULATION; STEREOCHEMISTRY; UBIQUITINATION;

BENZODIAZEPINES; BINDING SITES; COMPUTER SIMULATION; DRUG DESIGN; ENZYME INHIBITORS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; PROTEIN CONFORMATION; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; TUMOR SUPPRESSOR PROTEIN P53;

EID: 84856304572 PISSN: 16102940 EISSN: 09485023 Source Type: Journal
DOI: 10.1007/s00894-011-1041-4 Document Type: Article

Times cited : (21)

References (51)

1
- 0027109075
- 10.1038/358015a0 1:STN:280:DyaK38zhtVGmtA%3D%3D
- Lane DP (1992) Nature 358:15-16
- (1992) Nature , vol.358 , pp. 15-16
- Lane, D.P.¹

2
- 34547803770
- Dangerous habits of a security guard: The two faces of p53 as a drug target
- DOI 10.1093/hmg/ddm052, Cancer Genetics
- Gudkov AV, Komarova EA (2007) Hum Mol Genet 16:R67-72 (Pubitemid 47241844)
- (2007) Human Molecular Genetics , vol.16 , Issue.R1
- Gudkov, A.V.¹ Komarova, E.A.²

3
- 0035884487
- Chemoprotection from p53-dependent apoptosis: Potential clinical applications of the p53 inhibitors
- DOI 10.1016/S0006-2952(01)00733-X, PII S295229520100733X
- Komarova EA, Gudkov AV (2001) Biochem Pharmacol 62:657-667 (Pubitemid 32821165)
- (2001) Biochemical Pharmacology , vol.62 , Issue.6 , pp. 657-667
- Komarova, E.A.¹ Gudkov, A.V.²

4
- 0034676455
- 10.1038/35042675 1:CAS:528:DC%2BD3cXosVemtrY%3D
- Vogelstein B, Lane D, Levine AJ (2000) Nature 408:307-310
- (2000) Nature , vol.408 , pp. 307-310
- Vogelstein, B.¹ Lane, D.² Levine, A.J.³

5
- 7044224706
- Mutational spectrum of p53 mutations in primary breast and ovarian tumors
- DOI 10.1016/j.critrevonc.2004.07.002, PII S1040842804001222
- Feki A, Irminger-Finger I (2004) Rev Oncol Hematol 52:103-116 (Pubitemid 39419493)
- (2004) Critical Reviews in Oncology/Hematology , vol.52 , Issue.2 , pp. 103-116
- Feki, A.¹ Irminger-Finger, I.²

6
- 0030965946
- Regulation of p53 stability by Mdm2
- DOI 10.1038/387299a0
- Kubbutat MH, Jones SN, Vousden KH (1997) Nature 387:299-303 (Pubitemid 27220767)
- (1997) Nature , vol.387 , Issue.6630 , pp. 299-303
- Kubbutat, M.H.G.¹ Jones, S.N.² Vousden, K.H.³

7
- 0030575937
- Structure of the MDM2 oncoprotein bound to the p53 tumor suppressor transactivation domain
- DOI 10.1126/science.274.5289.948
- Kussie PH et al (1996) Science 274:948-953 (Pubitemid 26398409)
- (1996) Science , vol.274 , Issue.5289 , pp. 948-953
- Kussie, P.H.¹ Gorina, S.² Marechal, V.³ Elenbaas, B.⁴ Moreau, J.⁵ Levine, A.J.⁶ Pavletich, N.P.⁷

8
- 0027244853
- 10.1101/gad.7.7a.1126 1:CAS:528:DyaK3sXlslGhtLo%3D
- Wu X, Bayle JH, Olson D, Levine AJ (1993) Genes Dev 7:1126-1132
- (1993) Genes Dev , vol.7 , pp. 1126-1132
- Wu, X.¹ Bayle, J.H.² Olson, D.³ Levine, A.J.⁴

9
- 0027459198
- OrenM
- 1:CAS:528:DyaK3sXhtFyhsrk%3D
- Barak Y, Juven T, Haffner R (1993) OrenM. EMBO J 12:461-468
- (1993) EMBO J , vol.12 , pp. 461-468
- Barak, Y.¹ Juven, T.² Haffner, R.³

10
- 0026649648
- 10.1016/0092-8674(92)90644-R 1:CAS:528:DyaK3sXit1Ogs7o%3D
- Momand J, Zambetti GP, Olson DC, George D, Levine AJ (1992) Cell 69:1237-1245
- (1992) Cell , vol.69 , pp. 1237-1245
- Momand, J.¹ Zambetti, G.P.² Olson, D.C.³ George, D.⁴ Levine, A.J.⁵

11
- 0030575937
- Structure of the MDM2 oncoprotein bound to the p53 tumor suppressor transactivation domain
- DOI 10.1126/science.274.5289.948
- Kussie PH, Gorina S, Marechal V, Elenbaas B, Moreau J, Levine AJ et al (1996) Science 274:948-953 (Pubitemid 26398409)
- (1996) Science , vol.274 , Issue.5289 , pp. 948-953
- Kussie, P.H.¹ Gorina, S.² Marechal, V.³ Elenbaas, B.⁴ Moreau, J.⁵ Levine, A.J.⁶ Pavletich, N.P.⁷

12
- 0037329056
- The p53-Mdm2 module and the ubiquitin system
- DOI 10.1016/S1044-579X(02)00099-8, PII S1044579X02000998
- Michael D, Oren M (2003) Cancer Biol 13:49-58 (Pubitemid 36269180)
- (2003) Seminars in Cancer Biology , vol.13 , Issue.1 , pp. 49-58
- Michael, D.¹ Oren, M.²

13
- 77954215302
- El-Deiry
- 10.1016/j.bcp.2010.04.031 1:CAS:528:DC%2BC3cXosV2isLg%3D
- Chen F, Wang W, Wafik S (2010) El-Deiry. Biochem Pharmacol 80:724-730
- (2010) Biochem Pharmacol , vol.80 , pp. 724-730
- Chen, F.¹ Wang, W.² Wafik, S.³

14
- 4344610526
- 10.4161/cc.3.4.801 1:CAS:528:DC%2BD2cXhtVSisrfI
- Vassilev LT (2004) Cell Cycle 3:419-421
- (2004) Cell Cycle , vol.3 , pp. 419-421
- Vassilev, L.T.¹

15
- 10744221485
- In Vivo Activation of the p53 Pathway by Small-Molecule Antagonists of MDM2
- DOI 10.1126/science.1092472
- Vassilev LT, Vu BT, Graves B, Carvajal D, Podlaski F, Filipovic Z et al. (2004) Science 303:844-848 (Pubitemid 38174664)
- (2004) Science , vol.303 , Issue.5659 , pp. 844-848
- Vassilev, L.T.¹ Vu, B.T.² Graves, B.³ Carvajal, D.⁴ Podlaski, F.⁵ Filipovic, Z.⁶ Kong, N.⁷ Kammlott, U.⁸ Lukacs, C.⁹ Klein, C.¹⁰ Fotouhi, N.¹¹ Liu, E.A.¹²

16
- 70450270900
- 10.1038/nrc2763 1:CAS:528:DC%2BD1MXhsVGlur%2FM
- Brown CJ, Lain S, Verma CS, Fersht AR, Lane DP (2009) Nat Rev Cancer 9:862-873
- (2009) Nat Rev Cancer , vol.9 , pp. 862-873
- Brown, C.J.¹ Lain, S.² Verma, C.S.³ Fersht, A.R.⁴ Lane, D.P.⁵

17
- 22944473048
- Structure-based design of potent non-peptide MDM2 inhibitors
- DOI 10.1021/ja051147z
- Ding K, Lu Y, Nikolovska-Coleska Z, Qiu S, Ding Y, Gao W, Stuckey J, Krajewski K, Roller PP, Tomita Y, Parrish DA, Deschamps JR, Wang S (2005) J Am Chem Soc 127:10130-10131 (Pubitemid 41045454)
- (2005) Journal of the American Chemical Society , vol.127 , Issue.29 , pp. 10130-10131
- Ding, K.¹ Lu, Y.² Nikolovska-Coleska, Z.³ Qiu, S.⁴ Ding, Y.⁵ Gao, W.⁶ Stuckey, J.⁷ Krajewski, K.⁸ Roller, P.P.⁹ Tomita, Y.¹⁰ Parrish, D.A.¹¹ Deschamps, J.R.¹² Wang, S.¹³

18
- 19944431512
- 10.1016/j.bmcl.2004.11.009 1:CAS:528:DC%2BD2MXnsVOjsg%3D%3D
- Parks DJ, Lafrance LV, Calvo RR, Milkiewicz KL, Gupta V, Lattanze J, Ramachandren K, Carver TE, Petrella EC, Cummings MD, Maguire D, Grasberger BL, Lu T (2005) Bioorg Med Chem Lett 15:765-770
- (2005) Bioorg Med Chem Lett , vol.15 , pp. 765-770
- Parks, D.J.¹ Lafrance, L.V.² Calvo, R.R.³ Milkiewicz, K.L.⁴ Gupta, V.⁵ Lattanze, J.⁶ Ramachandren, K.⁷ Carver, T.E.⁸ Petrella, E.C.⁹ Cummings, M.D.¹⁰ Maguire, D.¹¹ Grasberger, B.L.¹² Lu, T.¹³

19
- 33745645832
- Discovery of a nanomolar inhibitor of the human murine double minute 2 (MDM2)-p53 interaction through an integrated, virtual database screening strategy
- DOI 10.1021/jm060023+
- Lu Y, Nikolovska-Coleska Z, Fang X, Gao W, Shangary S, Qiu S, Qin D, Wang S (2006) J Med Chem 49:3759-3762 (Pubitemid 43967873)
- (2006) Journal of Medicinal Chemistry , vol.49 , Issue.13 , pp. 3759-3762
- Lu, Y.¹ Nikolovska-Coleska, Z.² Fang, X.³ Gao, W.⁴ Shangary, S.⁵ Qiu, S.⁶ Qin, D.⁷ Wang, S.⁸

20
- 21344461945
- P53 α-helix mimetics antagonize p53/MDM2 interaction and activate p53
- DOI 10.1158/1535-7163.MCT-04-0342
- Chen L, Yin H, Farooqi B, Sebti S, Hamilton AD, Chen J (2005) Mol Cancer Ther 4:1019-1025 (Pubitemid 40909085)
- (2005) Molecular Cancer Therapeutics , vol.4 , Issue.6 , pp. 1019-1025
- Chen, L.¹ Yin, H.² Farooqi, B.³ Sebti, S.⁴ Hamilton, A.D.⁵ Chen, J.⁶

21
- 33744460279
- Proteomimetic libraries: Design, synthesis, and evaluation of p53-MDM2 interaction inhibitors
- DOI 10.1021/cc050142v
- Lu F, Chi SW, Kim DH, Han KH, Kuntz ID, Guy RK (2006) J Comb Chem 8:315-325 (Pubitemid 43798295)
- (2006) Journal of Combinatorial Chemistry , vol.8 , Issue.3 , pp. 315-325
- Lu, F.¹ Chi, S.-W.² Kim, D.-H.³ Han, K.-H.⁴ Kuntz, I.D.⁵ Guy, R.K.⁶

22
- 53049108040
- 10.1158/1078-0432.CCR-07-5136 1:CAS:528:DC%2BD1cXhtVKmsbzK
- Shangary S, Wang S (2008) Clin Cancer Res 14:5318-5324
- (2008) Clin Cancer Res , vol.14 , pp. 5318-5324
- Shangary, S.¹ Wang, S.²

23
- 33644873086
- 10.1158/1535-7163.MCT-05-0199 1:CAS:528:DC%2BD28XmsFKktg%3D%3D
- Koblish HK, Zhao S, Franks CF, Donatelli RR, LaFrance LV, Leonard KA, Gushue JM, Parks DJ, Calvo RR, Milkiewicz KL, Marugan JJ, Cummings Raboisson P, MD Grasberger BL, Lu T, Molloy CJ, Maroney AC (2006) Mol Cancer Ther 5:160-169
- (2006) Mol Cancer Ther , vol.5 , pp. 160-169
- Koblish, H.K.¹ Zhao, S.² Franks, C.F.³ Donatelli, R.R.⁴ Lafrance, L.V.⁵ Leonard, K.A.⁶ Gushue, J.M.⁷ Parks, D.J.⁸ Calvo, R.R.⁹ Milkiewicz, K.L.¹⁰ Marugan, J.J.¹¹ Cummings Raboisson, P.¹² Grasberger, B.L.M.D.¹³ Lu, T.¹⁴ Molloy, C.J.¹⁵ Maroney, A.C.¹⁶

24
- 34548535006
- Li Y, Wang YH, Yang L, Zhang SW, Liu CH (2006) J Mol Des 5:1-12
- (2006) J Mol des , vol.5 , pp. 1-12
- Li, Y.¹ Wang, Y.H.² Yang, L.³ Zhang, S.W.⁴ Liu, C.H.⁵

25
- 8144230162
- Comparison of steroid substrates and inhibitors of P-glycoprotein by 3D-QSAR analysis
- DOI 10.1016/j.molstruc.2004.08.012, PII S0022286004006337
- Li Y, Wang YH, Yang L, Zhang SW, Liu CH, Yang SL (2005) J Mol Struct 733:111-118 (Pubitemid 39472875)
- (2005) Journal of Molecular Structure , vol.733 , Issue.1-3 , pp. 111-118
- Li, Y.¹ Wang, Y.-H.² Yang, L.³ Zhang, S.-W.⁴ Liu, C.-H.⁵ Yang, S.-L.⁶

26
- 77955650684
- 10.2174/092986710791859298 1:CAS:528:DC%2BC3cXhtFaju7bE
- Wang X, Yang W, Xu X, Zhang H, Li Y, Wang Y (2010) Curr Med Chem 17:2788-2803
- (2010) Curr Med Chem , vol.17 , pp. 2788-2803
- Wang, X.¹ Yang, W.² Xu, X.³ Zhang, H.⁴ Li, Y.⁵ Wang, Y.⁶

27
- 84856281857
- 10.1007/s00894-010-0765-x
- Wei SP, Ji ZQ, Zhang HX, Zhang JW, Wang YH, Wu WJ (2010) J Mol Model. doi: 10.1007/s00894-010-0765-x

28
- 33750133440
- Small-molecule inhibitors of the MDM2-p53 protein-protein interaction based on an isoindolinone scaffold
- DOI 10.1021/jm0601194
- Hardcastle IR, Ahmed SU, Atkins H, Farnie G, Golding BT, Griffin RJ, Guyenne S, Hutton C, Källblad P, Kemp SJ, Kitching MS, Newell DR, Norbedo S, Northen JS, Reid RJ, Saravanan K, Willems HM, Lunec J (2006) J Med Chem 49:6209-6221 (Pubitemid 44595198)
- (2006) Journal of Medicinal Chemistry , vol.49 , Issue.21 , pp. 6209-6221
- Hardcastle, I.R.¹ Ahmed, S.U.² Atkins, H.³ Farnie, G.⁴ Golding, B.T.⁵ Griffin, R.J.⁶ Guyenne, S.⁷ Hutton, C.⁸ Kallblad, P.⁹ Kemp, S.J.¹⁰ Kitching, M.S.¹¹ Newell, D.R.¹² Norbedo, S.¹³ Northen, J.S.¹⁴ Reid, R.J.¹⁵ Saravanan, K.¹⁶ Willems, H.M.G.¹⁷ Lunec, J.¹⁸

29
- 0035895350
- Chalcone derivatives antagonize interactions between the human oncoprotein MDM2 and p53
- DOI 10.1021/bi000930v
- Stoll R, Renner C, Hansen S, Palme S, Klein C, Belling A, Zeslawski W, Kamionka M, Rehm T, Mühlhahn P, Schumacher R, Hesse F, Kaluza B, Voelter W, Engh RA, Holak TA (2001) Biochemistry 40:336 (Pubitemid 32061981)
- (2001) Biochemistry , vol.40 , Issue.2 , pp. 336-344
- Stoll, R.¹ Renner, C.² Hansen, S.³ Palme, S.⁴ Klein, C.⁵ Belling, A.⁶ Zeslawski, W.⁷ Kamionka, M.⁸ Rehm, T.⁹ Muhlhahn, P.¹⁰ Schumacher, R.¹¹ Hesse, F.¹² Kaluza, B.¹³ Voelter, W.¹⁴ Engh, R.A.¹⁵ Holak, T.A.¹⁶

30
- 33747126523
- Enhanced pharmacokinetic properties of 1,4-benzodiazepine-2,5-dione antagonists of the HDM2-p53 protein-protein interaction through structure-based drug design
- DOI 10.1016/j.bmcl.2006.03.055, PII S0960894X06003490
- Parks DJ, LaFrance LV, Calvo RR, Milkiewicz KL, Gupta V (2006) Bioorg Med Chem Lett 16:3310-3314 (Pubitemid 44304453)
- (2006) Bioorganic and Medicinal Chemistry Letters , vol.16 , Issue.12 , pp. 3310-3314
- Parks, D.J.¹ LaFrance, L.V.² Calvo, R.R.³ Milkiewicz, K.L.⁴ Jose Marugan, J.⁵ Raboisson, P.⁶ Schubert, C.⁷ Koblish, H.K.⁸ Zhao, S.⁹ Franks, C.F.¹⁰ Lattanze, J.¹¹ Carver, T.E.¹² Cummings, M.D.¹³ Maguire, D.¹⁴ Grasberger, B.L.¹⁵ Maroney, A.C.¹⁶ Lu, T.¹⁷

31
- 33746627694
- Novel 1,4-benzodiazepine-2,5-diones as Hdm2 antagonists with improved cellular activity
- DOI 10.1016/j.bmcl.2006.04.009, PII S0960894X06004215
- Leonard K, Marugan JJ, Raboisson P, Calvo R, Gushue JM (2006) Bioorg Med Chem Lett 16:3463-3468 (Pubitemid 44226372)
- (2006) Bioorganic and Medicinal Chemistry Letters , vol.16 , Issue.13 , pp. 3463-3468
- Leonard, K.¹ Marugan, J.J.² Raboisson, P.³ Calvo, R.⁴ Gushue, J.M.⁵ Koblish, H.K.⁶ Lattanze, J.⁷ Zhao, S.⁸ Cummings, M.D.⁹ Player, M.R.¹⁰ Maroney, A.C.¹¹ Lu, T.¹²

32
- 71849101710
- 10.1016/j.bmc.2009.10.032 1:CAS:528:DC%2BD1MXhtl2js73O
- Hayashi R, Wang D, Hara T, Iera J, Durell SR, Appella DH (2009) Bioorg Med Chem 17:7884-7893
- (2009) Bioorg Med Chem , vol.17 , pp. 7884-7893
- Hayashi, R.¹ Wang, D.² Hara, T.³ Iera, J.⁴ Durell, S.R.⁵ Appella, D.H.⁶

33
- 0027944195
- Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity
- DOI 10.1021/jm00050a010
- Klebe G, Abraham U, Mietzner T (1994) J Med Chem 37:4130-4146 (Pubitemid 24379702)
- (1994) Journal of Medicinal Chemistry , vol.37 , Issue.24 , pp. 4130-4146
- Klebe, G.¹ Abraham, U.² Mietzner, T.³

34
- 84988115618
- 10.1002/jcc.540100804
- Matthew C, Richard DC III, Van Nicole O (1989) J Comput Chem 10:982-1012
- (1989) J Comput Chem , vol.10 , pp. 982-1012
- Matthew, C.¹ Richard Iii, D.C.² Van Nicole, O.³

35
- 84856267037
- Pirhadi S, Ghasemi JB (2010) Europ J Med Chem 1-7
- (2010) Europ J Med Chem , pp. 1-7
- Pirhadi, S.¹ Ghasemi, J.B.²

36
- 0002194587
- Multivariate data analysis in chemistry
- NATO ASI Series- Reidel B.R. Kowalski (eds). Dordrecht Holland
- Wold S, Albano C, Dunn WJ, Edlund U, Esbenson K, Geladi P, Hellberg S, Lindburg W, Sjostrom M (1984) Multivariate data analysis in chemistry. In: Kowalski BR (ed) Chemometrics: MaThematics and Statistics in Chemistry, vol 138, NATO ASI Series- Reidel. Dordrecht, Holland, pp 17-96
- (1984) Chemometrics: MaThematics and Statistics in Chemistry , vol.138 , pp. 17-96
- Wold, S.¹ Albano, C.² Dunn, W.J.³ Edlund, U.⁴ Esbenson, K.⁵ Geladi, P.⁶ Hellberg, S.⁷ Lindburg, W.⁸ Sjostrom, M.⁹

37
- 0020491251
- 10.1016/0022-2836(82)90153-X 1:CAS:528:DyaL38XmtFajsbw%3D
- Kuntz ID, Blaney JM, Oatley SJ, Langridge R, Ferrin TE (1982) J Mol Biol 161:269-288
- (1982) J Mol Biol , vol.161 , pp. 269-288
- Kuntz, I.D.¹ Blaney, J.M.² Oatley, S.J.³ Langridge, R.⁴ Ferrin, T.E.⁵

38
- 0031552362
- Development and validation of a genetic algorithm for flexible docking
- DOI 10.1006/jmbi.1996.0897
- Jones G, Willett P, Glen RC, Leach AR, Taylor R (1997) J Mol Biol 267:727-748 (Pubitemid 27170693)
- (1997) Journal of Molecular Biology , vol.267 , Issue.3 , pp. 727-748
- Jones, G.¹ Willett, P.² Glen, R.C.³ Leach, A.R.⁴ Taylor, R.⁵

39
- 0031226772
- 10.1023/A:1007996124545 1:CAS:528:DyaK2sXnsV2it7o%3D
- Eldridge MD, Murray CW, Auton TR, Paolini GV, Mee RP (1997) J Comput Aided Mol Des 11:425-445
- (1997) J Comput Aided Mol des , vol.11 , pp. 425-445
- Eldridge, M.D.¹ Murray, C.W.² Auton, T.R.³ Paolini, G.V.⁴ Mee, R.P.⁵

40
- 0033545622
- A general and fast scoring function for protein-ligand interactions: A simplified potential approach
- DOI 10.1021/jm980536j
- Muegge I, Martin YC (1999) J Med Chem 42:791-804 (Pubitemid 29136170)
- (1999) Journal of Medicinal Chemistry , vol.42 , Issue.5 , pp. 791-804
- Muegge, I.¹ Martin, Y.C.²

41
- 0030256107
- 10.1007/BF00410322
- van der Spoel D, van Buuren AR, Tieleman DP, Berendsen HJC (1996) J Biomol NMR 8:229-238
- (1996) J Biomol NMR , vol.8 , pp. 229-238
- Van Der Spoel, D.¹ Buuren, A.R.V.² Tieleman, D.P.³ Berendsen, H.J.C.⁴

42
- 0035789518
- 1:CAS:528:DC%2BD3MXnsVGjsL4%3D
- Lindahl E, Hess B, van der Spoel D (2001) J Mol Model 7:306-317
- (2001) J Mol Model , vol.7 , pp. 306-317
- Lindahl, E.¹ Hess, B.² Van Der Spoel, D.³

43
- 0030158429
- 10.1007/BF00355047
- van Aalten DMF, Bywater R, Findlay JBC, Hendlich M, Hooft RWW, Vriend G (1996) J Comput Aided Mol Des 10:255-262
- (1996) J Comput Aided Mol des , vol.10 , pp. 255-262
- Van Aalten, D.M.F.¹ Bywater, R.² Findlay, J.B.C.³ Hendlich, M.⁴ Hooft, R.W.W.⁵ Vriend, G.⁶

44
- 34848914794
- Tn5 transposase as a useful platform to simulate HIV-1 integrase inhibitor binding mode
- DOI 10.1016/j.bbrc.2007.08.199, PII S0006291X07019377
- Barreca ML, Ortuso F, Iraci N (2007) Biochem Biophys Res Commun 363:554-560 (Pubitemid 47513666)
- (2007) Biochemical and Biophysical Research Communications , vol.363 , Issue.3 , pp. 554-560
- Barreca, M.L.¹ Ortuso, F.² Iraci, N.³ De Luca, L.⁴ Alcaro, S.⁵ Chimirri, A.⁶

45
- 70349993587
- 10.1016/j.bios.2009.01.039 1:CAS:528:DC%2BD1MXhtlWgu7jL
- Liu R, Li X, Li Y, Jin P, Qin W, Qi J (2009) Biosens Bioelectron 25:629-634
- (2009) Biosens Bioelectron , vol.25 , pp. 629-634
- Liu, R.¹ Li, X.² Li, Y.³ Jin, P.⁴ Qin, W.⁵ Qi, J.⁶

46
- 30544440025
- Dynamic mechanism of E2020 binding to acetylcholinesterase: A steered molecular dynamics simulation
- DOI 10.1021/jp0552877
- Niu C, Xu Y, Xu Y, Luo X (2005) J Phys Chem B 109:23730-23738 (Pubitemid 43081549)
- (2005) Journal of Physical Chemistry B , vol.109 , Issue.49 , pp. 23730-23738
- Niu, C.¹ Xu, Y.² Xu, Y.³ Luo, X.⁴ Duan, W.⁵ Silman, I.⁶ Sussman, J.L.⁷ Zhu, W.⁸ Chen, K.⁹ Shen, J.¹⁰ Jiang, H.¹¹

47
- 1242346370
- 10.1021/j100308a038 1:CAS:528:DyaL2sXmt1els7w%3D
- Berendsen HJC, Grigerra JR, Straatsma TPJ (1987) Phys Chem 91:6269-6271
- (1987) Phys Chem , vol.91 , pp. 6269-6271
- Berendsen, H.J.C.¹ Grigerra, J.R.² Straatsma, T.P.J.³

48
- 0019707626
- Polymorphic transitions in single crystals: a new molecular dynamics method
- DOI 10.1063/1.328693
- Parrinello M, Rahman A (1981) J Appl Phys 52:7182-7190 (Pubitemid 12456820)
- (1981) Journal of Applied Physics , vol.52 , Issue.12 , pp. 7182-7190
- Parrinello, M.¹ Rahman, A.²

49
- 33645961739
- 10.1063/1.470117 1:CAS:528:DyaK2MXptlehtrw%3D
- Essmann U, Perera L, Berkowitz ML, Darden T, Lee H, Pedersen LG (1995) J Chem Phys 103:8577-8593
- (1995) J Chem Phys , vol.103 , pp. 8577-8593
- Essmann, U.¹ Perera, L.² Berkowitz, M.L.³ Darden, T.⁴ Lee, H.⁵ Pedersen, L.G.⁶

50
- 0037920567
- Three-dimensional quantitative structure-activity relationship analyses using comparative molecular field analysis and comparative molecular similarity indices analysis to elucidate selectivity differences of inhibitors binding to trypsin, thrombin, and factor Xa
- DOI 10.1021/jm981062r
- Bohm M, Stürzebecher J, Klebe G (1999) J Med Chem 42:458-477 (Pubitemid 29085107)
- (1999) Journal of Medicinal Chemistry , vol.42 , Issue.3 , pp. 458-477
- Bohm, M.¹ Sturzebecher, J.² Klebe, G.³

51
- 0037208267
- 10.1021/ci025570s 1:CAS:528:DC%2BD3sXhtlagtg%3D%3D
- Bringmann G, Rummey CJ (2003) J Chem Inf Comput Sci 43:304-316
- (2003) J Chem Inf Comput Sci , vol.43 , pp. 304-316
- Bringmann, G.¹ Rummey, C.J.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.