Investigations on the 1-(2-Biphenyl)piperazine Motif: Identification of New Potent and Selective Ligands for the Serotonin7 (5-HT7) Receptor with Agonist or …

E Lacivita, D Patarnello, N Stroth, A Caroli… - Journal of medicinal …, 2012 - ACS Publications
Here we report the design, synthesis, and 5-HT7 receptor affinity of a set of 1-(3-biphenyl)-
and 1-(2-biphenyl) piperazines. The effect on 5-HT7 affinity of various substituents on the …

Characterization of thymoquinone binding to human α1-acid glycoprotein

G Lupidi, E Camaioni, H Khalifé, L Avenali… - Journal of …, 2012 - Elsevier
Thymoquinone (TQ) is the main bioactive component isolated from Nigella sativa essential
oil and seeds and has been used for the treatment of inflammations, liver disorders, arthritis …

[HTML][HTML] In vitro and In silico studies on inhibitory effects of curcumin on multi drug resistance associated protein (MRP1) in retinoblastoma cells

S Sreenivasan, S Ravichandran, U Vetrivel… - …, 2012 - ncbi.nlm.nih.gov
Abstract Multi Drug Resistance (MDR) is one of the major causes of chemotherapy failure in
human malignancies. Curcumin, the active constituent of Curcuma longa is a proven …

Kaempferol–human serum albumin interaction: Characterization of the induced chirality upon binding by experimental circular dichroism and TDDFT calculations

I Matei, S Ionescu, M Hillebrand - … Acta Part A: Molecular and Biomolecular …, 2012 - Elsevier
The experimental induced circular dichroism (ICD) and absorption spectra of the achiral
flavonoid kaempferol upon binding to human serum albumin (HSA) were correlated to …

Selective inhibitors of aldo-keto reductases AKR1C1 and AKR1C3 discovered by virtual screening of a fragment library

P Brožič, S Turk, AO Adeniji, J Konc… - Journal of medicinal …, 2012 - ACS Publications
Human aldo-keto reductases 1C1–1C4 (AKR1C1–AKR1C4) function in vivo as 3-keto-, 17-
keto-, and 20-ketosteroid reductases and regulate the activity of androgens, estrogens, and …

Modeling peptide–protein interactions

N London, B Raveh, O Schueler-Furman - Homology Modeling: Methods …, 2012 - Springer
Peptide–protein interactions are prevalent in the living cell and form a key component of the
overall protein–protein interaction network. These interactions are drawing increasing …

[PDF][PDF] In silico docking studies of cyclooxygenase inhibitory activity of commercially available flavonoids

A Madeswaran, M Umamaheswari… - Asian Journal of …, 2012 - ajpls.org
New drug discovery is considered broadly in terms of two kinds of investigational activities
such as exploration and exploitation. Docking of small molecules in the receptor binding site …

[HTML][HTML] Molecular interaction analysis of cigarette smoke carcinogens NNK and NNAL with enzymes involved in DNA repair pathways: An in silico approach

QMS Jamal, M Lohani, MH Siddiqui, M Haneef… - …, 2012 - ncbi.nlm.nih.gov
DNA damage occurs almost all the times in cells, but is repaired also continuously.
Occurrence of all these mutations and their accumulation in one cell which finally becomes …

Physiologically based pharmacokinetic models: integration of in silico approaches with micro cell culture analogues

A Chen, ML Yarmush, T Maguire - Current drug metabolism, 2012 - ingentaconnect.com
There is a large emphasis within the pharmaceutical industry to provide tools that will allow
early research and development groups to better predict dose ranges for and metabolic …

Monitoring lysin motif–ligand interactions via tryptophan analog fluorescence spectroscopy

DM Petrović, K Leenhouts, ML van Roosmalen… - Analytical …, 2012 - Elsevier
The lysin motif (LysM) is a peptidoglycan binding protein domain found in a wide range of
prokaryotes and eukaryotes. Various techniques have been used to study the LysM–ligand …