메뉴 건너뛰기




Volumn 29, Issue 1, 2016, Pages 58-64

CADRE-SS, an in Silico Tool for Predicting Skin Sensitization Potential Based on Modeling of Molecular Interactions

Author keywords

[No Author keywords available]

Indexed keywords

ANIMAL MODEL; BIOTRANSFORMATION; DISEASE MODEL; EXERCISE; HUMAN; MODEL; MOLECULAR INTERACTION; MONTE CARLO METHOD; PHYSICAL MODEL; SCREENING; SKIN PERMEABILITY; SKIN SENSITIZATION; VALIDATION PROCESS; ANIMAL; CHEMISTRY; COMPUTER SIMULATION; DRUG EFFECTS; MOLECULAR MODEL; PERMEABILITY; PROCEDURES; SKIN; SKIN ABSORPTION; TOXICITY TESTING;

EID: 84955307481     PISSN: 0893228X     EISSN: 15205010     Source Type: Journal    
DOI: 10.1021/acs.chemrestox.5b00392     Document Type: Article
Times cited : (37)

References (44)
  • 4
    • 84887828102 scopus 로고    scopus 로고
    • Computer models versus reality: How well do in silico models currently predict the sensitization potential of a substance
    • Teubner, W., Mehling, A., Schuster, P. X., Guth, K., Worth, A., Burton, J., van Ravenzwaay, B., and Landsiedel, R. (2013) Computer models versus reality: how well do in silico models currently predict the sensitization potential of a substance Regul. Toxicol. Pharmacol. 67, 468-485 10.1016/j.yrtph.2013.09.007
    • (2013) Regul. Toxicol. Pharmacol. , vol.67 , pp. 468-485
    • Teubner, W.1    Mehling, A.2    Schuster, P.X.3    Guth, K.4    Worth, A.5    Burton, J.6    Van Ravenzwaay, B.7    Landsiedel, R.8
  • 5
    • 25444520273 scopus 로고    scopus 로고
    • Skin sensitization: Reaction mechanistic applicability domains for structure-activity relationships
    • Aptula, A. O., Patlewicz, G., and Roberts, D. W. (2005) Skin sensitization: reaction mechanistic applicability domains for structure-activity relationships Chem. Res. Toxicol. 18, 1420-1426 10.1021/tx050075m
    • (2005) Chem. Res. Toxicol. , vol.18 , pp. 1420-1426
    • Aptula, A.O.1    Patlewicz, G.2    Roberts, D.W.3
  • 6
    • 33749004016 scopus 로고    scopus 로고
    • Mechanistic applicability domains for non-animal based prediction of toxicological endpoints. QSAR analysis of the Schiff base applicability domain for skin sensitization
    • Roberts, D. W., Aptula, A. O., and Patlewicz, G. (2006) Mechanistic applicability domains for non-animal based prediction of toxicological endpoints. QSAR analysis of the Schiff base applicability domain for skin sensitization Chem. Res. Toxicol. 19, 1228-1233 10.1021/tx060102o
    • (2006) Chem. Res. Toxicol. , vol.19 , pp. 1228-1233
    • Roberts, D.W.1    Aptula, A.O.2    Patlewicz, G.3
  • 7
    • 33846889946 scopus 로고    scopus 로고
    • Electrophilic chemistry related to skin sensitization. Reaction mechanistic applicability domain classification for a published data set of 106 chemicals tested in the mouse local lymph node assay
    • Roberts, D. W., Aptula, A. O., and Patlewicz, G. (2007) Electrophilic chemistry related to skin sensitization. Reaction mechanistic applicability domain classification for a published data set of 106 chemicals tested in the mouse local lymph node assay Chem. Res. Toxicol. 20, 44-60 10.1021/tx060121y
    • (2007) Chem. Res. Toxicol. , vol.20 , pp. 44-60
    • Roberts, D.W.1    Aptula, A.O.2    Patlewicz, G.3
  • 14
    • 0028918132 scopus 로고
    • Estimating skin permeation. The validation of five mathematical skin permeation models
    • Wilschut, A., ten Berge, W. F., Robinson, P. J., and McKone, T. E. (1995) Estimating skin permeation. The validation of five mathematical skin permeation models Chemosphere 30, 1275-1296 10.1016/0045-6535(95)00023-2
    • (1995) Chemosphere , vol.30 , pp. 1275-1296
    • Wilschut, A.1    Ten Berge, W.F.2    Robinson, P.J.3    McKone, T.E.4
  • 15
    • 0030886388 scopus 로고    scopus 로고
    • Evaluation of solute permeation through the stratum corneum: Lateral bilayer diffusion as the primary transport mechanism
    • Johnson, M. E., Blankschtein, D., and Langer, R. (1997) Evaluation of solute permeation through the stratum corneum: lateral bilayer diffusion as the primary transport mechanism J. Pharm. Sci. 86, 1162-1172 10.1021/js960198e
    • (1997) J. Pharm. Sci. , vol.86 , pp. 1162-1172
    • Johnson, M.E.1    Blankschtein, D.2    Langer, R.3
  • 16
    • 0032321367 scopus 로고    scopus 로고
    • Quantitative estimation of hydrogen bond contribution to permeability and absorption processes of some chemicals and drugs
    • Raevsky, O. A. and Schaper, K. J. (1998) Quantitative estimation of hydrogen bond contribution to permeability and absorption processes of some chemicals and drugs Eur. J. Med. Chem. 33, 799-807 10.1016/S0223-5234(99)80031-2
    • (1998) Eur. J. Med. Chem. , vol.33 , pp. 799-807
    • Raevsky, O.A.1    Schaper, K.J.2
  • 18
    • 0034879036 scopus 로고    scopus 로고
    • A simple, predictive, structure-based skin permeability model
    • Buchwald, P. and Bodor, N. (2001) A simple, predictive, structure-based skin permeability model J. Pharm. Pharmacol. 53, 1087-1098 10.1211/0022357011776478
    • (2001) J. Pharm. Pharmacol. , vol.53 , pp. 1087-1098
    • Buchwald, P.1    Bodor, N.2
  • 19
    • 0036408884 scopus 로고    scopus 로고
    • Percutaneous absorption of trihalomethanes, haloacetic acids, and haloketones
    • Xu, X., Mariano, T. M., Laskin, J. D., and Weisel, C. P. (2002) Percutaneous absorption of trihalomethanes, haloacetic acids, and haloketones Toxicol. Appl. Pharmacol. 184, 19-26 10.1006/taap.2002.9494
    • (2002) Toxicol. Appl. Pharmacol. , vol.184 , pp. 19-26
    • Xu, X.1    Mariano, T.M.2    Laskin, J.D.3    Weisel, C.P.4
  • 20
    • 0036514577 scopus 로고    scopus 로고
    • In vitro and in vivo effects of macrophage-stimulatory polysaccharide from leaves of Perilla frutescens var. Crispa
    • Kwon, K. H., Kim, K. I., Jun, W. J., Shin, D. H., Cho, H. Y., and Hong, B. S. (2002) In vitro and in vivo effects of macrophage-stimulatory polysaccharide from leaves of Perilla frutescens var. crispa Biol. Pharm. Bull. 25, 367-371 10.1248/bpb.25.367
    • (2002) Biol. Pharm. Bull. , vol.25 , pp. 367-371
    • Kwon, K.H.1    Kim, K.I.2    Jun, W.J.3    Shin, D.H.4    Cho, H.Y.5    Hong, B.S.6
  • 21
    • 0035997050 scopus 로고    scopus 로고
    • Physico-chemical determinants of dermal drug delivery: Effects of the number and substitution pattern of polar groups
    • du Plessis, J., Pugh, W. J., Judefeind, A., and Hadgraft, J. (2002) Physico-chemical determinants of dermal drug delivery: effects of the number and substitution pattern of polar groups Eur. J. Pharm. Sci. 16, 107-112 10.1016/S0928-0987(02)00085-4
    • (2002) Eur. J. Pharm. Sci. , vol.16 , pp. 107-112
    • Du Plessis, J.1    Pugh, W.J.2    Judefeind, A.3    Hadgraft, J.4
  • 22
    • 2642536968 scopus 로고    scopus 로고
    • Human skin permeation and partition: General linear free-energy relationship analyses
    • Abraham, M. H. and Martins, F. (2004) Human skin permeation and partition: general linear free-energy relationship analyses J. Pharm. Sci. 93, 1508-1523 10.1002/jps.20070
    • (2004) J. Pharm. Sci. , vol.93 , pp. 1508-1523
    • Abraham, M.H.1    Martins, F.2
  • 24
    • 53849113018 scopus 로고    scopus 로고
    • Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach
    • Enoch, S. J., Madden, J. C., and Cronin, M. T. (2008) Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach SAR QSAR Environ. Res. 19, 555-578 10.1080/10629360802348985
    • (2008) SAR QSAR Environ. Res. , vol.19 , pp. 555-578
    • Enoch, S.J.1    Madden, J.C.2    Cronin, M.T.3
  • 25
    • 79960541330 scopus 로고    scopus 로고
    • Chemistry-based risk assessment for skin sensitization: Quantitative mechanistic modeling for the S(N)Ar domain
    • Roberts, D. W., Aptula, A. O., and Patlewicz, G. Y. (2011) Chemistry-based risk assessment for skin sensitization: quantitative mechanistic modeling for the S(N)Ar domain Chem. Res. Toxicol. 24, 1003-1011 10.1021/tx100420w
    • (2011) Chem. Res. Toxicol. , vol.24 , pp. 1003-1011
    • Roberts, D.W.1    Aptula, A.O.2    Patlewicz, G.Y.3
  • 26
    • 4644293800 scopus 로고    scopus 로고
    • Contact dermatitis to metals
    • Garner, L. A. (2004) Contact dermatitis to metals Dermatol. Ther. 17, 321-327 10.1111/j.1396-0296.2004.04034.x
    • (2004) Dermatol. Ther. , vol.17 , pp. 321-327
    • Garner, L.A.1
  • 27
    • 39149086011 scopus 로고    scopus 로고
    • Skin sensitizers induce antioxidant response element dependent genes: Application to the in vitro testing of the sensitization potential of chemicals
    • Natsch, A. and Emter, R. (2007) Skin sensitizers induce antioxidant response element dependent genes: application to the in vitro testing of the sensitization potential of chemicals Toxicol. Sci. 102, 110-119 10.1093/toxsci/kfm259
    • (2007) Toxicol. Sci. , vol.102 , pp. 110-119
    • Natsch, A.1    Emter, R.2
  • 28
    • 84855823066 scopus 로고    scopus 로고
    • Predicting Michael-acceptor reactivity and toxicity through quantum chemical transition-state calculations
    • Mulliner, D., Wondrousch, D., and Schuurmann, G. (2011) Predicting Michael-acceptor reactivity and toxicity through quantum chemical transition-state calculations Org. Biomol. Chem. 9, 8400-8412 10.1039/c1ob06065a
    • (2011) Org. Biomol. Chem. , vol.9 , pp. 8400-8412
    • Mulliner, D.1    Wondrousch, D.2    Schuurmann, G.3
  • 30
    • 77952700588 scopus 로고    scopus 로고
    • Local Electrophilicity Predicts the Toxicity-Relevant Reactivity of Michael Acceptors
    • Wondrousch, D., Bohme, A., Thaens, D., Ost, N., and Schuurmann, G. (2010) Local Electrophilicity Predicts the Toxicity-Relevant Reactivity of Michael Acceptors J. Phys. Chem. Lett. 1, 1605-1610 10.1021/jz100247x
    • (2010) J. Phys. Chem. Lett. , vol.1 , pp. 1605-1610
    • Wondrousch, D.1    Bohme, A.2    Thaens, D.3    Ost, N.4    Schuurmann, G.5
  • 32
    • 36749117171 scopus 로고
    • Electronegativity: The Density Functional Viewpoint
    • Parr, R. G., Donnelly, R. A., Levy, R. A., and Palke, W. E. J. (1978) Electronegativity: The Density Functional Viewpoint J. Chem. Phys. 68, 3801-3807 10.1063/1.436185
    • (1978) J. Chem. Phys. , vol.68 , pp. 3801-3807
    • Parr, R.G.1    Donnelly, R.A.2    Levy, R.A.3    Palke, W.E.J.4
  • 33
    • 30144443263 scopus 로고    scopus 로고
    • Compilation of historical local lymph node data for evaluation of skin sensitization alternative methods
    • Gerberick, G. F., Ryan, C. A., Kern, P. S., Schlatter, H., Dearman, R. J., Kimber, I., Patlewicz, G. Y., and Basketter, D. A. (2005) Compilation of historical local lymph node data for evaluation of skin sensitization alternative methods Dermatitis 16, 157-202 10.1097/01206501-200512000-00002
    • (2005) Dermatitis , vol.16 , pp. 157-202
    • Gerberick, G.F.1    Ryan, C.A.2    Kern, P.S.3    Schlatter, H.4    Dearman, R.J.5    Kimber, I.6    Patlewicz, G.Y.7    Basketter, D.A.8
  • 34
    • 21144458478 scopus 로고    scopus 로고
    • Permeability of ionized salicylate derivatives through Guinea pig dorsal skin
    • Kamal, M. A., Nabekura, T., and Kitagawa, S. (2005) Permeability of ionized salicylate derivatives through guinea pig dorsal skin Chem. Pharm. Bull. 53, 441-443 10.1248/cpb.53.441
    • (2005) Chem. Pharm. Bull. , vol.53 , pp. 441-443
    • Kamal, M.A.1    Nabekura, T.2    Kitagawa, S.3
  • 36
    • 84859914799 scopus 로고    scopus 로고
    • The LLNA: A Brief Review of Recent Advances and Limitations
    • Anderson, S. E., Siegel, P. D., and Meade, B. J. (2011) The LLNA: A Brief Review of Recent Advances and Limitations J. Allergy 2011, 424203 10.1155/2011/424203
    • (2011) J. Allergy , vol.2011 , pp. 424203
    • Anderson, S.E.1    Siegel, P.D.2    Meade, B.J.3
  • 39
    • 70349328528 scopus 로고    scopus 로고
    • Chemical mechanisms for skin sensitization by aromatic compounds with hydroxy and amino groups
    • Aptula, A. O., Enoch, S. J., and Roberts, D. W. (2009) Chemical mechanisms for skin sensitization by aromatic compounds with hydroxy and amino groups Chem. Res. Toxicol. 22, 1541-1547 10.1021/tx9000336
    • (2009) Chem. Res. Toxicol. , vol.22 , pp. 1541-1547
    • Aptula, A.O.1    Enoch, S.J.2    Roberts, D.W.3
  • 40
    • 84965186488 scopus 로고    scopus 로고
    • Modeling skin sensitization potential of mechanistically hard-to-be-classified aniline and phenol compounds with quantum mechanistic properties
    • Ouyang, Q., Wang, L., Mu, Y., and Xie, X. Q. (2014) Modeling skin sensitization potential of mechanistically hard-to-be-classified aniline and phenol compounds with quantum mechanistic properties BMC Pharmacol. Toxicol. 15, 76-84 10.1186/2050-6511-15-76
    • (2014) BMC Pharmacol. Toxicol. , vol.15 , pp. 76-84
    • Ouyang, Q.1    Wang, L.2    Mu, Y.3    Xie, X.Q.4
  • 41
    • 0027957281 scopus 로고
    • Hydroperoxides in oxidized d-limonene identified as potent contact allergens
    • Karlberg, A. T., Shao, L. P., Nilsson, U., Gafvert, E., and Nilsson, J. L. (1994) Hydroperoxides in oxidized d-limonene identified as potent contact allergens Arch. Dermatol. Res. 286, 97-103 10.1007/BF00370734
    • (1994) Arch. Dermatol. Res. , vol.286 , pp. 97-103
    • Karlberg, A.T.1    Shao, L.P.2    Nilsson, U.3    Gafvert, E.4    Nilsson, J.L.5
  • 44
    • 45849094747 scopus 로고    scopus 로고
    • Mercaptobenzothiazole allergenicity-role of the thiol group
    • Chipinda, I., Zhang, X. D., Simoyi, R. H., and Siegel, P. D. (2008) Mercaptobenzothiazole allergenicity-role of the thiol group Cutaneous Ocul. Toxicol. 27, 103-116 10.1080/15569520701713008
    • (2008) Cutaneous Ocul. Toxicol. , vol.27 , pp. 103-116
    • Chipinda, I.1    Zhang, X.D.2    Simoyi, R.H.3    Siegel, P.D.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.