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Sci. Pharm.
Volume 68
Issue 1
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Scientia Pharmaceutica is published by MDPI from Volume 84 Issue 3 (2016). Previous articles were published by another publisher in Open Access under a CC-BY (or CC-BY-NC-ND) licence, and they are hosted by MDPI on mdpi.com as a courtesy and upon agreement with Austrian Pharmaceutical Society (Österreichische Pharmazeutische Gesellschaft, ÖPhG).

Sci. Pharm., Volume 68, Issue 1 (March 2000) – 11 articles , Pages 1-128

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2361 KiB  
Article
Analysis of the Essential Oil of the Leaves of the Medicinal Plant Chenopodium ambrosioides var. anthelminticum (L.) A. Gray from India
by Vijay K. Kaul
Sci. Pharm. 2000, 68(1), 123-128; https://doi.org/10.3797/scipharm.aut-00-11 - 16 Mar 2000
Cited by 15 | Viewed by 1004
Abstract
The composition of the essential oil of Chenopodium ambrosioides var. anthelminticum L. (Chenopodiaceae) leaves (also commonly known as American Wormseed, wormseed goosefood or sweet pig weed) from India (Himalayan area) was analyzed by GC-FID, GC-MS and olfactometry. As main compounds α-terpinene (65.4%) and [...] Read more.
The composition of the essential oil of Chenopodium ambrosioides var. anthelminticum L. (Chenopodiaceae) leaves (also commonly known as American Wormseed, wormseed goosefood or sweet pig weed) from India (Himalayan area) was analyzed by GC-FID, GC-MS and olfactometry. As main compounds α-terpinene (65.4%) and para-cymene (29.4%) were found. Surprisingly the concentration of ascaridole, the main compound of Chenopodium species from various origin, was very low (0.7%) in this sample. The chromatographic-spectroscopic and olfactoric data as well as a possible influence of the identified volatiles on the reported biological effects will be discussed.
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3500 KiB  
Article
Zur Synthese von ionenkanalblockierenden Substanzen mit Thieno[2,3-b][1,4]thiazin-, 1,4-Benzoxazin und 1,4-Benzothiazin-Grundgerüst
by M. E. Schreder and T. Erker
Sci. Pharm. 2000, 68(1), 75-85; https://doi.org/10.3797/scipharm.aut-00-07 - 10 Mar 2000
Cited by 1 | Viewed by 840
Abstract
The syntheses of the thieno[2,3-b)[1,4]thiazine derivatives 8 and 9 are described. Reaction of compound 4 with different acyl halides followed by substitution with various ethanamines gave the products 8 and 9. The new 3,4-dihydro-2H-1,4-benzoxazine derivatives 14, 16, 18 [...] Read more.
The syntheses of the thieno[2,3-b)[1,4]thiazine derivatives 8 and 9 are described. Reaction of compound 4 with different acyl halides followed by substitution with various ethanamines gave the products 8 and 9. The new 3,4-dihydro-2H-1,4-benzoxazine derivatives 14, 16, 18 and 3,4-dihydro-2H-1,4-benzothiazine derivatives 15 and 17 with an urea moiety have been synthesized. Substitution of 10 respectively 11 with 4-nitrophenyl chloroformate gave the required reactivity for substitution with diamines. Structural modifications of the amino side chain were carried out. Full article
3101 KiB  
Article
3D-QSAR STUDY OF NEW ACETYL-COA:CHOLESTEROL O-ACYL TRANSFERASE (ACAT) INHIBITORS
by Salvatore Guccione, Filippo Russo and Thierry Langer
Sci. Pharm. 2000, 68(1), 65-73; https://doi.org/10.3797/scipharm.aut-00-06 - 10 Mar 2000
Viewed by 887
Abstract
3D QSAR models using comparative molecular field analysis (CoMFA) and comparative molecular similarity analysis (CoMSIA) were built on a training set of 19 previously described inhibitors of acetyl-CoA:cholesterol O-acyl transferase (ACAT) with a IC50 ranging from 47 nM to 200 µM. [...] Read more.
3D QSAR models using comparative molecular field analysis (CoMFA) and comparative molecular similarity analysis (CoMSIA) were built on a training set of 19 previously described inhibitors of acetyl-CoA:cholesterol O-acyl transferase (ACAT) with a IC50 ranging from 47 nM to 200 µM. The models thus obtained were found to be predictive as shown by correct prediction of the inhibitory activity of a set of recently published compounds. Full article
2647 KiB  
Article
Artificial Neural Networks in Drug Design 11: Influence of Learning Rate and Momentum Factor on the Predictive Ability
by D. Kaiser, C. Tmej, P. Chiba, K.-J. Schaper and G. Ecker
Sci. Pharm. 2000, 68(1), 57-64; https://doi.org/10.3797/scipharm.aut-00-05 - 06 Mar 2000
Cited by 2 | Viewed by 819
Abstract
A data set of 48 propafenone-type modulators of multidrug resistance was used to investigate the influence of learning rate and momentum factor on the predictive power of artificial neural networks of different architecture. Generally, small learning rates and medium sized momentum factors are [...] Read more.
A data set of 48 propafenone-type modulators of multidrug resistance was used to investigate the influence of learning rate and momentum factor on the predictive power of artificial neural networks of different architecture. Generally, small learning rates and medium sized momentum factors are preferred. Some of the networks showed higher cross validated Q2 values than the corresponding linear model (0.87 vs. 0.83). Screening of a 158 compound virtual library identified several new lead compounds with activities in the nanomolar range. Full article
4437 KiB  
Article
Quantitative Structure-Property Study on Pyrazines with Bell Pepper Flavor
by Ch. Th. Klein, H. Pircher, B. Wailzer, G. Buchbauer and P. Wolschann
Sci. Pharm. 2000, 68(1), 41-56; https://doi.org/10.3797/scipharm.aut-00-04 - 05 Mar 2000
Cited by 1 | Viewed by 921
Abstract
A quantitative structure-property (QSPR) study on pyrazines with bell pepper aroma is performed by means of different statistical methods, which correlate appropriate molecular descriptors with the biological activity. The different methods lead to consistent results, indicating which of the molecular properties of the [...] Read more.
A quantitative structure-property (QSPR) study on pyrazines with bell pepper aroma is performed by means of different statistical methods, which correlate appropriate molecular descriptors with the biological activity. The different methods lead to consistent results, indicating which of the molecular properties of the compounds under consideration are significant for bell pepper flavor. These results are compared with other models. Full article
4294 KiB  
Article
Thieno[2,3-b)pyridinones as Antagonists on the Glycine Site of the N-methyl-ᴅ-aspartate Receptor - Binding Studies, Molecular Modeling and structure-Activity-Relationships
by H.-P. Buchstaller, C.D. Siebert, R.H. Lyssy, G. Ecker, M. Krug, M.L. Berger, R. Gottschlic and C.R. Noe
Sci. Pharm. 2000, 68(1), 1-14; https://doi.org/10.3797/scipharm.aut-00-01 - 04 Mar 2000
Cited by 5 | Viewed by 982
Abstract
Within the frame of the synthesis of glycine antagonists, a series of novel thieno[2,3- b]pyridinones with substituted phenyl residues in position 5 were synthesised to investigate the importance of the torsion angle between the pyridinone skeleton and the phenyl ring for binding [...] Read more.
Within the frame of the synthesis of glycine antagonists, a series of novel thieno[2,3- b]pyridinones with substituted phenyl residues in position 5 were synthesised to investigate the importance of the torsion angle between the pyridinone skeleton and the phenyl ring for binding affinity. The parent compound, 4-hydroxy-5-phenylthieno[2,3-b]pyridine-6(7H)-one, and its thienyl analogue, exhibited highest potencies, whereas compounds with ortho-substituted aryl moieties in position 5 showed decreased activities. This seems to be due to unfavourable steric interactions and increased torsion angles between the thieno[2,3- b]pyridinone system and the aryl substituent in position 5. Further evidence is drawn by QSAR studies, which showed an inverse relationship between the size of the ortho-substituent and the binding affinity. Full article
2254 KiB  
Article
Accessible Charges in Structure-Activity Relationships. A Study on HEPT-based HIV-1 RT Inhibitors
by Christian Th. Klein, Luckhana Lawtrakul, Supa Hannongbua and Peter Wolschann
Sci. Pharm. 2000, 68(1), 25-40; https://doi.org/10.3797/scipharm.aut-00-03 - 03 Mar 2000
Cited by 12 | Viewed by 1049
Abstract
The solvent accessibility of charges is introduced in QSAR studies. Atomic charges which do have contribution to the biological activity of a compound are more or less exposed to the environment (solvent), i.e. they have different possibilities to interact with biological macromolecules. Although [...] Read more.
The solvent accessibility of charges is introduced in QSAR studies. Atomic charges which do have contribution to the biological activity of a compound are more or less exposed to the environment (solvent), i.e. they have different possibilities to interact with biological macromolecules. Although one can imagine different ways in considering solvent accessibility, in this work it is taken into account by multiplying the net charge of an atom with its solvent accessible surface. To study the effect of accessibility of a charge on a biological activity, a large set (of 101) HEPT-based HIV- 1 reverse transcriptase (RT) inhibitors is analyzed, a molecu1a.r system, where the importance of electronic contribution is known. The results, based on multiple linear regression (MLR) and partial least squares (PLS) analysis, show that accessible charges correlate better with the RT inhibitory activity than net charges, leading to models with higher predictive ability. Full article
2844 KiB  
Article
Free Energy Prediction of the Complexation between β -Cyclodextrin and Guest Molecules: External Predictivity of MR and PLS Models
by Ch. Th. Klein, H. Viemstein and P. Wolschann
Sci. Pharm. 2000, 68(1), 15-24; https://doi.org/10.3797/scipharm.aut-00-02 - 02 Mar 2000
Cited by 3 | Viewed by 954
Abstract
The external predictivity of correlation models between the experimentally determined free energies of complexation of β-cyclodextrin with a series of drugs and molecular descriptors is analyzed by means of standard deviation of error prediction. Using large data sets of excluded compounds leads [...] Read more.
The external predictivity of correlation models between the experimentally determined free energies of complexation of β-cyclodextrin with a series of drugs and molecular descriptors is analyzed by means of standard deviation of error prediction. Using large data sets of excluded compounds leads to an enhanced reliability of the obtained models. The association strength of the used compounds depends mainly on the hydrophobic interaction and on van der Waals contacts between the host and the guest molecules. Full article
3408 KiB  
Article
Extractional - Spectrophotometric Determination of Fenbendazole and Ornidazole in Pharmaceutical Formulations
by ALI Z. ABU ZUHRI, WOLFGANG VOELTER, SULEIMAN AL-KHALIL and IMAD SALAHAT
Sci. Pharm. 2000, 68(1), 109-122; https://doi.org/10.3797/scipharm.aut-00-10 - 03 Feb 2000
Cited by 8 | Viewed by 975
Abstract
Methods for spectrophotometric determination of fenbendazole and ornidazde are described. The methods are based on the formation and extraction of the ion-pair complex formed between bromothymol blue and either fenbendazole (FBZ) or ornidazole (ORN). The extracted coloured complexes absorb at 416 and 446 [...] Read more.
Methods for spectrophotometric determination of fenbendazole and ornidazde are described. The methods are based on the formation and extraction of the ion-pair complex formed between bromothymol blue and either fenbendazole (FBZ) or ornidazole (ORN). The extracted coloured complexes absorb at 416 and 446 nm, respectively. The effect of different factors, e.g. pH, organic solvent, reagent concentration, extraction time, shaking time and common interfering species have been investigated. Fenbendazole and ornidazole can be determined over the range 1.2 to 24.0 ppm and 5.5 to 77.0 ppm, respectively. The precision of the methods was tested for the determination of pure samples of FBZ and ORN and the mean RSD was found to be 3.0 and 2.3% for FBZ and ORN, respectively.The proposed methods were successfully applied for the determination of FBZ and ORN in commercially dosage fornis. A comparison between the suggested methods and the other reported methods was also studied. Full article
2447 KiB  
Article
Monomethylierte 3-Thiacyclopentylsulfaminsäuren und ihre Süßstoffeigenschaften
by B. Unterhalt, L. Kerckhoff and M. Möllers
Sci. Pharm. 2000, 68(1), 101-108; https://doi.org/10.3797/scipharm.aut-00-09 - 03 Jan 2000
Cited by 4 | Viewed by 801
Abstract
Methyl-3-thiacyclopentanarnines 4a-c were reacted to their sulfamic acid sodiurn salts 5a-c, and their structures determined.Only sodium 4-methyl-3-thiacyclopentylsulfamate (5b) is sweet. The oxa analogues 8a-b however are tasteless. Full article
3852 KiB  
Article
2-Amino-5,6-dihydro-1,4-benzochinon-Derivate
by H.-J. Kallmayer and D. Doerr
Sci. Pharm. 2000, 68(1), 87-100; https://doi.org/10.3797/scipharm.aut-00-08 - 01 Jan 2000
Cited by 1 | Viewed by 788
Abstract
The Diels-Alder-adducts 16A/B from 1,4-chlor-/1,4-bromanil (13A/B) and cyclopentadiene react with amines 8 to give the corresponding 6-amino-7-chloro-/bromo-quinones 17A/B. 2,6,6-Trimethyl-cyclohex-2-en-1,4-dion (5) and the non methylated Diels-Alder-adduct 11 from 1,4-benzoquinone and cyclopentadiene do not react as dihydroquinones with amines 8. Full article
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