drug discovery stage structure activity relationship and compound selection stage
Tài liệu Báo cáo khoa học: Second messenger function and the structure–activity relationship of cyclic adenosine diphosphoribose (cADPR) doc
Ngày tải lên :
20/02/2014, 01:20
... endogenous intracellular compounds, will require further investigation in the future Structure activity relationship of cADPR In-depth reviews covering the chemistry and biological activity of many cADPR ... time in discussing recent findings related to the biological activity of cADPR analogues and some clues regarding the structure activity relationship of cADPR The cADPR ⁄ Ca2+ signalling system is ... Ca2+ signalling and the induction of global Ca2+ waves, which occurred in an oscillatory manner [47] In terms of structure activity relationship these data indicate that the northern and southern...
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Multi target selection and high throughput quantitative structure activity relationship model development
Ngày tải lên :
09/09/2015, 10:09
... analogues a and b of scaffold A, and analogues b and c of scaffold B show markedly different pIC50 values (activity cliff) 1.1.3 Proposed prospect of multi-target selection Modern drug discovery ... diseases and cellular processes, and discovery of multi-target drugs and drug combinations For a single entry in PCD, knowledge is incorporated at various levels including genes, ligands, proteins, ... collect and provide experimentally determined pathway cross-talks to facilitate the multi-target selection in drug discovery for achieving enhanced therapeutic efficacies and reduced drug resistance...
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Design, optimization and structure activity relationship study of CD2 derived peptides for immunomodulation
Ngày tải lên :
04/10/2015, 15:46
... immunomodulation 14 1.3.1 CD2 structure 15 1.3.2 CD2 ligands and ligand binding sites 16 1.3.3 Properties of CD2-ligand interactions 17 1.3.4 Structural basis for CD2-ligand interactions 18 1.3.5 ... interface β-strands (CC’, C’C’’ and FG loop) The parent peptides were then subjected to truncation and alanine scanning for optimization Finally, the biological activity and secondary structure of ... immunosuppressive drugs, including anti-inflammatory drugs (steroids or non-steroidal anti-inflammatory drugs (NSAIDs)), cytotoxic drugs (such as azathioprine and cyclophosphamide) as well as fungal and bacterial...
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Computational methods for structure activity relationship analysis and activity prediction
Ngày tải lên :
26/11/2015, 09:53
... LASSO Graph for Compound Data Set Representation and Structure- Activity Relationship Analysis Introduction Many different activity landscape representations that facilitate the understanding of SAR ... 3D activity landscapes A 3D activity landscape is generated by adding activity as the third dimension to a 2D chemical reference space of a set of compounds.31 In the 2D chemical space, inter -compound ... characteristics of compound data sets The structureactivity similarity (SAS) maps37 are one of the earliest graph-based activity landscape representations In SAS maps, pairwise structural and activity...
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Mechanistic studies of anti malarial spiroindolones and synthesis and structure activity relationship studies of an inhibitor of dengue proliferation
Ngày tải lên :
26/11/2015, 10:48
... I MECHANISTIC STUDIES OF ANTI-MALARIAL SPIROINDOLONES AND II SYNTHESIS AND STRUCTURE- ACTIVITY RELATIONSHIP STUDIES OF AN INHIBITOR OF DENGUE PROLIFERATION YAP PEILING (B.Sc ... was isolated and both the relative and absolute stereochemistry of the compound were determined by X-ray crystallography (Figure 3) Figure Structure of NITD20 Figure X-ray crystal structure of ... Josephine, Andrea, Wang Gang and the rest of the department for their concern and support in the past year I would definitely miss them after my graduation Lastly, I would like to thank my family and...
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Multi faceted structure activity relationship analysis using graphical representations
Ngày tải lên :
19/11/2015, 15:56
... canyon/rolling hills landscape view that we utilize to rationalize principal relationships between activity landscapes and structure- activity relationships However, we have found that different compound data ... RESULTS AND DISCUSSION Landscape Generation and Interpretation We have generated both 2D and 3D activity landscape models for seven enzyme inhibitor sets, including six compound optimization sets and ... THREE-DIMENSIONAL ACTIVITY LANDSCAPES J Chem Inf Model., Vol 50, No 6, 2010 1027 Figure Interpretation of activity landscape representations For the ACH data set and MACCS fingerprints, 2D and 3D activity landscape...
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Structure activity relationship studies on the factor XIIIa inhibitor tridegin
Ngày tải lên :
26/11/2015, 10:18
... functional and structural information have been gathered, these should be combined and evaluated to derive structure- activity- relationships Based on the structural information derived from tridegin and ... with factor XIIIa and the relationship between the structural and functional details Tridegin as a well characterized inhibitor might serve as a research tool, a drug or a lead structure for development ... tools for the investigation of FXIIIa in vitro and in vivo and potential drug candidates 18 Table 2.3: FXIIIa inhibitors Potency is given as IC50 and/ or k2nd (apparent second-order rate constant),...
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Báo cáo khoa học: Structure–function relationship of novel X4 HIV-1 entry inhibitors – L- and D-arginine peptide-aminoglycoside conjugates pptx
Ngày tải lên :
16/03/2014, 06:20
... designed and synthesized, and their cell uptake and antiviral activities were determined We further investigated how APACs block HIV-1 gp120 interaction with CXCR4 and compete with its natural ligand ... protecting groups (Cbz and NO2) by hydrogenation using Pd ⁄ C (10%) Of the three sets of compounds of 6- and 9-mers of l-, d- and l ⁄ d-enantiomers of arginine chains and their aminoglycoside ... (neamine, paromomycin and neomycin), 17 compounds in total, only poly d-arginines and their aminoglycoside conjugates, and 9-mer l-arginine, are represented in Table The purity of all compounds was approximately...
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Báo cáo khoa học: Relationship between the structure of guanidines and N-hydroxyguanidines, their binding to inducible nitric oxide synthase (iNOS) and their iNOS-catalysed oxidation to NO pptx
Ngày tải lên :
16/03/2014, 22:20
... be 10 and times higher than that for l-Arg, and those for BuNOHG and TFBNOHG were 20 and times higher than that for NOHA Interestingly, konapp values for the fluorinated compounds TFBGua and TFBNOHG ... 3.8- and 3.6-fold lower than those for their nonfluorinated analogues BuGua and BuNOHG, respectively, and the koff app values for TFBGua and TFBNOHG are 1.6 and times lower than those for BuGua and ... 7- and 25-fold lower than that for l-Arg, and those for the non-a-amino acid N-hydroxyguanidines BuNOHG and TFBNOHG were 3- and 12-fold lower than that for NOHA The koff app values for BuGua and...
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Báo cáo khoa học: Structure–activity relation for synthetic phenoxazone drugs Evidence for a direct correlation between DNA binding and pro-apoptotic activity pdf
Ngày tải lên :
31/03/2014, 07:20
... changes in both their anti-tumour activity and DNAbinding properties, providing unambiguous evidence of a marked structure activity relation Materials and methods Drugs and DNA A series of actinomycin ... of the synthetic phenoxazone drugs results from the presence of short side chains (compounds and 2) or having diethyl (compounds and 4) or amino (compounds 5, 6, and 7) groups at the terminal ... ActII/ActV drug DNA complexation, calculated per mol of ligand at r = 0.33 (ratio of moles of bound ligand to moles of base pairs) Values are mean ± average deviation Sample between structure and activity...
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fragment based drug discovery and x-ray crystallography
Ngày tải lên :
29/05/2014, 23:54
... Fragment-Based Drug Discovery 21 Fig 10 Fragment growing to discover AT13387 the compounds, and although compound 23 did not stand out on the basis of affinity or ligand efficiency, the crystal structure ... (2009) Ligand efficiency and fragment-based drug discovery Drug Discov Today 14:278–283 83 Orita M, Ohno K, Niimi T (2009) Two ‘golden ratio’ indices in fragment-based drug discovery Drug Discov ... successful, with compound 30 showing an improvement in both potency and ligand efficiency The structure of this compound bound to stromelysin was determined by NMR and found to be similar to the structure...
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DRUG DISCOVERY AND DEVELOPMENT – PRESENT AND FUTURE pptx
Ngày tải lên :
27/06/2014, 17:20
... drug discovery and development Drug Discovery Today 11: 806-811 [14] Lowe JA, Jones P, Wilson DM (2010) Network biology as a new approach to drug discovery Current Opinion in Drug Discovery and ... extension of Drug rediscovery from ayurvedic drugs can be done for benefit of contemporary science of medicine and that would be stage drug discovery based on 16 Drug Discovery and Development ... These and many other such studies describe the way of incorporation of safety aspect in drug discovery process for Ayurvedic drugs Concept of Drug rediscovery” Contemporary Drug discovery and...
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Báo cáo y học: "Distribution patterns of small-molecule ligands in the protein universe and implications for origin of life and drug discovery" doc
Ngày tải lên :
14/08/2014, 08:20
... metabolism-relevant ligands Click here data file bio-ligands Ligands and theand2 of bio-ligands and binding ATP, ligands Additionalfor file 1ownerships of metabolism-relevantADP and block numbers ... ACD-SC-derived ordinary molecules; Ligands, sc-PDB-derived ligands; Ligands (≤ 3), ligands covering ≤ folds; Ligands (4-9), ligands covering 4-9 folds; Ligands (≥ 10), ligands covering ≥ 10 folds Implications ... protein-ligand binding ture-function relationships of proteins First, binding sites and ligands are quite flexible and plastic [39-41], and therefore, binding-site selection is, to certain extent, ligand...
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Drug discovery metformin and the control of diabetes
Ngày tải lên :
12/07/2015, 15:49
... Chemistry | November 2011 antimalarial activity This proved correct, and success was achieved in 1945 with their drug Paludrine.2 Interestingly the right hand portion of the molecule has a distinct ... hypoglycaemic drugs The symptoms of both forms of diabetes are similar (and include tiredness, extreme thirst and related copious urine production) The onset of type is more insidious, and patients ... antipsychotic drugs, which can increase both glucose and lipid levels and often increase weight It may also have a role in treating polycystic ovarian syndrome which can cause obesity and infertility...
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In silico methodologies for selection and prioritization of compounds in drug discovery
Ngày tải lên :
08/09/2015, 22:12
... solely on the structural and biological activity data of known active compounds and/ or inactive compounds These ligand-based techniques include quantitative structure- activity relationship (QSAR), ... ways However, activity cliffs may not be such a detrimental phenomenon in the context of drug discovery Guha and Van Drie quantified activity cliffs by defining the Structure- Activity Landscape Index ... 132 xvi LIST OF FIGURES Figure 1.1 Stages of drug discovery and development Figure 2.1 Typical workflow of compound selection and screening in the pharmaceutical industry ...
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Structure property relationship of crystalline poly(lactic acid)s DFT DFPT studies and applications
Ngày tải lên :
09/09/2015, 18:56
... chain primary structures, conformations and packings; crystal structures and the degree of crystallinity etc Hence, an understanding on the relationship of structure/ morphology and property is ... conformations, the crystal structures and the degree of crystallinity Hence, a study on the relationship of structure and property is fundamentally important in engineering and modifying PLA, and predicting ... polymer chain primary structures, conformations and packings (the crystal structures and the degree of crystallinity) Therefore a study on the relationship of structure, morphology, and property is...
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Chemical and pharmacological studies of ardisia elliptica antiplatelet, anticoagulant activities and multivariate data analysis for drug discovery
Ngày tải lên :
10/09/2015, 08:25
... Linearity, LOD and LOQ data of α-amyrin and β-amyrin standard calibration curves 162 Table 5.3 163 Table 5.4 Absolute and analytical recovery of α-amyrin and βamyrin Stability of α-amyrin and β-amyrin ... amyrin standard and (C) β- amyrin standard 65 Figure 3.2 Gas chromatograms of (A) 70% methanol extract of A elliptica, (B) hexane fraction, (C) α-amyrin standard and (D) β-amyrin standard 67 ... chromatograms of (A) isolated and purified β-amyrin and (B) β-amyrin standard 70 Figure 3.7 Gas chromatograms of (A) isolated and purified β-amyrin and (B) β-amyrin standard 71 Figure 3.8 Scanning...
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Development of database and computational methods for disease detection and drug discovery
Ngày tải lên :
10/09/2015, 09:04
... Bioinformatics and cheminformatics in drug discovery The combination of random screening and rational drug design have played an important role in drug discovery [44] The traditional drug discovery ... targets and drug of the approved, clinical trial, and experimental drugs These database lead to a better understanding of the disease and benefit for drug discovery Src promotes tumour invasion and ... further drug discovery application besides a data storing pool VS is known to contribute to discovery of hits and lead compounds and VS has been investigated and explored intensively Various tools and...
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Biointormatics of targeted therapeutics and applications in drug discovery
Ngày tải lên :
12/09/2015, 09:10
... phase of drug discovery From hit to lead to clinical trial drugs and to approved drugs, the drug discovery process is still time and money consuming (48) and methods to identify drug candidates ... Therapeutics and Applications in Drug Discovery x Bioinformatics of Targeted Therapeutics and Applications in Drug Discovery List of Tables Chapter Table Statistics of the drug targets, drugs and their structure ... latest and comprehensive information about the targets, drugs and other therapeutics in different development and clinical stages, which is highly useful for focused drug discovery efforts and pharmaceutical...
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Pharmacokinetics pharmacodynamics driven approach for lead optimization in anti mycobacterial and anti malarial drug discovery
Ngày tải lên :
22/09/2015, 15:17
... 1.2.2 Ideal drug candidates An ideal drug combination should consist of at least three drugs that are active against drug susceptible and drug resistant (MDR and XDR) tuberculosis and produce ... SB Pharmacokinetics and pharmacodynamics of anti-infective drugs: approaches and challenges in drug discovery and development International conference on Pharmacology and Drug Development, 9th ... of multi -drug- resistant and extensively -drug- resistant (MDR-TB and XDR-TB) TB strains Today, treatment for drug- resistant TB relies on the second-line drugs [aminoglycosides (kanamycin and amikacin),...
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