drug design
drug design
ADME
0.91.3
lead compoundprototype
drug delivery system,DDS
;
(Accidentally Discover)
(From Active Component Of Natural Resources)
From Immanent Active Substance
From Side-Effect Of Medicine
From Active MetabolitesBy Combinatorial Chemistry
(Rational Drug Design, RDD) Computer-aided Drug Design, CADD
(optimization)
target-based drug design:
structure-based drug design:
Properties Based Drug Design, PBDDADME
Structure-pharmacokinetics Relationship, SPRStructure-activity Relationship, SAR
Quantitative Structure-pharmacokinetics Relationship, QSPRQuantitative structure-pharmacokinetics relationship QSPR
Absorption, ADistribution, DMetabolism, MpH Excretion, E
Transport(Elimination) Disposition)
/ (Passive transport) (Carrier-mediated transport) (Membrane mobile transport )
/
//
TransportersMembrane Transport Proteins -ACEPepT1
Paracellular TransportTight Junction, TJ30100nm
6080 nm2938 nm23 nm
logD7.4pH
rifampicinrifamycinVdClrifabutin
710 m7 mMPS6090%2%10%3%10%50 nm
Drug Likeness
ADME
LipinskiThe LipinskiRule of Five
501000logDpKa
logPlogDlogPPlog PHanschLopPADME
pHlogDlogDlogPpKapH
IAMCaco-2MDCK
PAMPAUV
5%PAMPACaco-2PAMPA
11793242124641500110020
>5005100
>551
>1052
logP>5(ClogP)>4.15(MlogP)(51)
90%
(Rule of Five)
BayesianACDAvailable Chemicals Directory Database3500CMC3500CMC90%ACD10%MDDRMDL Drug Data Report80%
metoprololCYP2D6betaxolol
amlodipinefelodipinenifedipinenitrendipine
Solid DispersionInclusion CompoundsMicroemulsionsEmulsionMicroparticles Microcapsules MicrospheresNanoparticles Nanospheres NanocapsulesLiposomes
BCS
37pH1-7.5/D:S)250ml90%FDA/Caco-290%
Coating MaterialMembrane WallMicrocapsules/MicrospheresMicroparticles1250 mMicroencapsulation
(Nanospheres)(Nanocapsules)(Nanoparticles)101000nm
ADME/T
ADME/T
ADME/T
ADME/T
1964198431950.4%ADME/T
*2002FDA10030
*R&D
*QC
*
**
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