A 3D QSAR Pharmacophore Model and Quantum Chemical Structure−Activity Analysis of Chloroquine(CQ)-Resistance Reversal

2002 ◽  
Vol 42 (5) ◽  
pp. 1212-1220 ◽  
Author(s):  
Apurba K. Bhattacharjee ◽  
Dennis E. Kyle ◽  
Jonathan L. Vennerstrom ◽  
Wilbur K. Milhous
Keyword(s):  
Quantum Chemical ◽  
Chemical Structure ◽  
Pharmacophore Model ◽  
3D Qsar ◽  
Activity Analysis ◽  
Structure Activity ◽  
Resistance Reversal

ChemInform Abstract: A 3D QSAR Pharmacophore Model and Quantum Chemical Structure-Activity Analysis of Chloroquine(CQ)-Resistance Reversal.

ChemInform ◽  
2010 ◽  
Vol 33 (50) ◽  
pp. no-no
Author(s):  
Apurba K. Bhattacharjee ◽  
Dennis E. Kyle ◽  
Jonathan L. Vennerstrom ◽  
Wilbur K. Milhous
Keyword(s):  
Quantum Chemical ◽  
Chemical Structure ◽  
Pharmacophore Model ◽  
3D Qsar ◽  
Activity Analysis ◽  
Structure Activity ◽  
Resistance Reversal

Quantum-chemical Structure-Activity Relationships in carbamate insecticides

1995 ◽  
Vol 5 (4) ◽  
pp. 391-401 ◽  
Author(s):  
Juan S. Gomez-Jeria ◽  
Mario Ojeda-Vergara ◽  
Carlos Donoso-Espinoza
Keyword(s):  
Quantum Chemical ◽  
Chemical Structure ◽  
Structure Activity Relationships ◽  
Carbamate Insecticides ◽  
Structure Activity

scholarly journals Design, Antileishmanial Activity, and QSAR Studies of a Series of Piplartine Analogues

2019 ◽  
Vol 2019 ◽  
pp. 1-12
Author(s):  
Flávio R. Nóbrega ◽  
Larisse V. Silva ◽  
Carlos da Silva M. Bezerra Filho ◽  
Tamires C. Lima ◽  
Yunierkis P. Castillo ◽  
...  
Keyword(s):  
Chemical Structure ◽  
Biological Activities ◽  
3D Qsar ◽  
Antileishmanial Activity ◽  
Activity Relationship ◽  
Antiparasitic Activity ◽  
Qsar Studies ◽  
Mtt Method ◽  
Structure Activity ◽  
Heterocyclic Substituent

Piplartine is an alkamide found in different Piper species and possesses several biological activities, including antiparasitic properties. Thus, the aim of the present study was to evaluate a series of 32 synthetic piplartine analogues against the Leishmania amazonensis promastigote forms and establish the structure-activity relationship and 3D-QSAR of these compounds. The antileishmanial effect of the compounds was determined using the MTT method. Most compounds were found to be active against L. amazonensis. Among 32 assayed derivatives, compound (E)-(−)-bornyl 3-(3,4,5-trimethoxyphenyl)-acrylate exhibited the most potent antileishmanial activity (IC50 = 0.007 ± 0.008 μM, SI > 10), followed by benzyl 3,4,5-trimethoxybenzoate (IC50 = 0.025 ± 0.009 μM, SI > 3.205) and (E)-furfuryl 3-(3,4,5-trimethoxyphenyl)-acrylate (IC50 = 0.029 ± 0.007 μM, SI > 2.688). It was found that the rigid substituents contribute to increasing antiparasitic activity against L. amazonensis promastigotes. The presence of the unsaturated heterocyclic substituent in the phenylpropanoid chemical structure (furfuryl group) resulted in a bioactive derivative. Molecular simplification of benzyl 3,4,5-trimethoxybenzoate by omitting the spacer group contributed to the bioactivity of this compound. Furthermore, bornyl radical appears to be important for antileishmanial activity, since (E)-(−)-bornyl 3-(3,4,5-trimethoxyphenyl)-acrylate exhibited the most potent antileishmanial activity. These results show that some derivatives studied would be useful as prototype molecules for the planning of new derivatives with profile of antileishmanial drugs.

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