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Volumn 95, Issue 11, 2006, Pages 2361-2372

Grid-based molecular modeling for pharmaceutical salt screening: Case example of 3,4,6,7,8,9-hexahydro-2H-pyrimido (1,2-a) pyrimidinium acetate

Author keywords

3,4,6,7,8,9 hexahydro 2H pyrimido (1,2 a) pyrimidinium acetate; Co crystals; Crystal structure; Crystallography; Drug design; Molecular modeling; Molecular simulations; Salt selection; Solid dosage form; Systematic search

Indexed keywords

3,4,6,7,8,9 HEXAHYDRO 2H PYRIMIDO (1,2 A) PYRIMIDINIUM ACETATE; PYRIMIDINE; SODIUM CHLORIDE; UNCLASSIFIED DRUG;

EID: 33750904749     PISSN: 00223549     EISSN: 15206017     Source Type: Journal    
DOI: 10.1002/jps.20657     Document Type: Article
Times cited : (30)

References (32)
  • 1
    • 0031024171 scopus 로고    scopus 로고
    • Experimented and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • Lipinski CA, Lombarde F, Dominy BW, Feeney PJ. 1997. Experimented and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Del Rev 23:3-25.
    • (1997) Adv Drug Del Rev , vol.23 , pp. 3-25
    • Lipinski, C.A.1    Lombarde, F.2    Dominy, B.W.3    Feeney, P.J.4
  • 2
    • 0034002261 scopus 로고    scopus 로고
    • Role of the development scientist in compound lead selection and optimization
    • Venkatesh S, Lipper RA. 2000. Role of the development scientist in compound lead selection and optimization. J Pharm Sci 89:145-154.
    • (2000) J Pharm Sci , vol.89 , pp. 145-154
    • Venkatesh, S.1    Lipper, R.A.2
  • 3
    • 0034345216 scopus 로고    scopus 로고
    • Salt selection and optimisation procedures for pharmaceutical new chemical entities
    • Bastin RJ, Bowker MJ, Slater BJ. 2000. Salt selection and optimisation procedures for pharmaceutical new chemical entities. Org Process Res Dev 4:427-435.
    • (2000) Org Process Res Dev , vol.4 , pp. 427-435
    • Bastin, R.J.1    Bowker, M.J.2    Slater, B.J.3
  • 4
    • 0023032232 scopus 로고
    • Salt selection for basic drugs
    • Gould PL. 1986. Salt selection for basic drugs. Int J Pharm 33:201-217.
    • (1986) Int J Pharm , vol.33 , pp. 201-217
    • Gould, P.L.1
  • 6
    • 0347765876 scopus 로고    scopus 로고
    • Crystal structures of drugs: Advances in determination, prediction and engineering
    • Datta S, Grant DJ. 2004. Crystal structures of drugs: Advances in determination, prediction and engineering. Nat Rev Drug Discov 3:42-57.
    • (2004) Nat Rev Drug Discov , vol.3 , pp. 42-57
    • Datta, S.1    Grant, D.J.2
  • 8
    • 8844286310 scopus 로고    scopus 로고
    • The potential of preform
    • Desrosiers PJ. 2004. The potential of preform. Mod Drug Discov 1:40-43.
    • (2004) Mod Drug Discov , vol.1 , pp. 40-43
    • Desrosiers, P.J.1
  • 9
    • 0037353808 scopus 로고    scopus 로고
    • Integration of high-throughput screening methodologies and manual processes for solid form selection
    • Storey RA, Docherty R, Higginson PD. 2003. Integration of high-throughput screening methodologies and manual processes for solid form selection. Am Pharm Rev 6:100-105.
    • (2003) Am Pharm Rev , vol.6 , pp. 100-105
    • Storey, R.A.1    Docherty, R.2    Higginson, P.D.3
  • 11
    • 1642457350 scopus 로고    scopus 로고
    • An automated approach to salt selection for new unique trazodone salts
    • Ware EC, Lu DR. 2004. An automated approach to salt selection for new unique trazodone salts. Pharm Res 21:177-184.
    • (2004) Pharm Res , vol.21 , pp. 177-184
    • Ware, E.C.1    Lu, D.R.2
  • 15
    • 0035189581 scopus 로고    scopus 로고
    • Ab initio crystal structure determination of three pharmaceutical compounds from X-ray powder diffraction data
    • Giovannini J, Perrin MA, Louer D, Leveiller F. 2001. Ab initio crystal structure determination of three pharmaceutical compounds from X-ray powder diffraction data. Mater Sci Forum 2:582-587.
    • (2001) Mater Sci Forum , vol.2 , pp. 582-587
    • Giovannini, J.1    Perrin, M.A.2    Louer, D.3    Leveiller, F.4
  • 16
    • 0033817836 scopus 로고    scopus 로고
    • The solid-state structure of 3-hydroxy-4-methyl-2 (3H)-thiazolethione: Prediction and measurement
    • Bond AD, Feeder N, Teat SJ, Jones W. 2000. The solid-state structure of 3-hydroxy-4-methyl-2 (3H)-thiazolethione: Prediction and measurement. Tetrahedron 56:6617-6624.
    • (2000) Tetrahedron , vol.56 , pp. 6617-6624
    • Bond, A.D.1    Feeder, N.2    Teat, S.J.3    Jones, W.4
  • 19
    • 1042273375 scopus 로고    scopus 로고
    • Biological effects of the drug salt form
    • Stahl PH, Wermuth CG, editors. Zurich: Wiley-VCH
    • Pfaankuch F, Rettig H, Stahl PH. 2002. Biological effects of the drug salt form. In: Stahl PH, Wermuth CG, editors. Handbook of pharmaceutical salts. Zurich: Wiley-VCH.
    • (2002) Handbook of Pharmaceutical Salts
    • Pfaankuch, F.1    Rettig, H.2    Stahl, P.H.3
  • 22
    • 0000682057 scopus 로고    scopus 로고
    • 4+ compounds and some salts of the protonated ligand
    • 4+ compounds and some salts of the protonated ligand. Polyhedron 17:179-184.
    • (1998) Polyhedron , vol.17 , pp. 179-184
    • Cotton, F.A.1    Timmons, D.J.2
  • 23
    • 0242657845 scopus 로고    scopus 로고
    • Application of systematic search methods to studies of the structures of urea with dihydroxy benzene co-crystals
    • Hammond RB, Ma CY, Roberts KJ, Ghi PY, Harris RK. 2003. Application of systematic search methods to studies of the structures of urea with dihydroxy benzene co-crystals. J Phys Chem B 107:11820-11826.
    • (2003) J Phys Chem B , vol.107 , pp. 11820-11826
    • Hammond, R.B.1    Ma, C.Y.2    Roberts, K.J.3    Ghi, P.Y.4    Harris, R.K.5
  • 24
    • 33845550595 scopus 로고
    • Energy parameters in polypeptides. Updating of geometrical parameters, nonbonded interactions, and hydrogen bonds interactions for the naturally occuring amino acids
    • Nemethy G, Pottle MS, Scheraga HA. 1983. Energy parameters in polypeptides. Updating of geometrical parameters, nonbonded interactions, and hydrogen bonds interactions for the naturally occuring amino acids. J Phys Chem 87:1883-1887.
    • (1983) J Phys Chem , vol.87 , pp. 1883-1887
    • Nemethy, G.1    Pottle, M.S.2    Scheraga, H.A.3
  • 25
    • 85030596154 scopus 로고    scopus 로고
    • Quantum Chemistry Program Exchange Program No. 455. Creative Arts Building 181, Indiana University, Bloomington, IN 47405
    • MOPAC v. 6.0.1993. Quantum Chemistry Program Exchange Program No. 455. Creative Arts Building 181, Indiana University, Bloomington, IN 47405.
    • MOPAC V. 6.0.1993
  • 26
    • 24444468650 scopus 로고
    • Ground State of Molecule. The MNDO Method. Approximations and parameters
    • Dewar MJS, Thiel W. 1977. Ground State of Molecule. The MNDO Method. Approximations and parameters. J Am Chem Soc 99:4899-4907.
    • (1977) J Am Chem Soc , vol.99 , pp. 4899-4907
    • Dewar, M.J.S.1    Thiel, W.2
  • 27
    • 70350239689 scopus 로고    scopus 로고
    • Molecular Modelling Software for Materials Research, Accelrys, Inc., San Diego, CA, Cambridge, UK
    • 2 v. 4.2. 2001. Molecular Modelling Software for Materials Research, Accelrys, Inc., San Diego, CA, Cambridge, UK.
    • (2001) 2 V. 4.2
  • 28
    • 0031211054 scopus 로고    scopus 로고
    • Computationally assisted structure determination for molecular materials from x-ray powder diffraction data
    • Hammond RB, Roberts KJ, Docherty R, Edmonson M. 1997. Computationally assisted structure determination for molecular materials from x-ray powder diffraction data. J Phys Chem B 101:6532-6536.
    • (1997) J Phys Chem B , vol.101 , pp. 6532-6536
    • Hammond, R.B.1    Roberts, K.J.2    Docherty, R.3    Edmonson, M.4
  • 30
    • 0000584276 scopus 로고    scopus 로고
    • X-form metal free phthalocyanine: Crystal structure determination tising a combination of high resolution X-ray diffraction and molecular modelling techniques
    • Hammond RB, Roberts KJ, Docherty R, Edmondson M, Gairns R. 1996. X-form metal free phthalocyanine: Crystal structure determination tising a combination of high resolution X-ray diffraction and molecular modelling techniques. J Chem Soc Perkin Trans 2 8:1527-1528.
    • (1996) J Chem Soc Perkin Trans , vol.28 , pp. 1527-1528
    • Hammond, R.B.1    Roberts, K.J.2    Docherty, R.3    Edmondson, M.4    Gairns, R.5
  • 31
    • 33750901503 scopus 로고    scopus 로고
    • Milton Keynes: The Open University
    • Moore E. 2002. Molecular and bonding. Milton Keynes: The Open University.
    • (2002) Molecular and Bonding
    • Moore, E.1
  • 32
    • 0002211129 scopus 로고
    • A profile refinement method for nuclear and magnetic structures
    • Rietveld HM. 1969. A profile refinement method for nuclear and magnetic structures. J Appl Crystallgr 2:65-71.
    • (1969) J Appl Crystallgr , vol.2 , pp. 65-71
    • Rietveld, H.M.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.