The release of arachidonic acid, a precursor in the production of prostaglandins and leukotrienes, is achieved by activity of the cytosolic phospholipase A(2)α (cPLA(2)α). Signaling mediated by this class of bioactive lipids, which are collectively referred to as eicosanoids, has numerous effects in physiological and pathological processes. Herein, we report the development of a ligand-based ph...

In vitro testing showed that awar (Ficus septica Burm. L ) leaf had an anticancer activity. Ethanol extract from awar-awar leaves could selectively inhibit cancer cell growth with IC50 values, there were MCF7 breast cells (48 µg/ml), HeLa cervical (122.4 µg/mL), and WiDR (75.9 µg/mL). However, the active compounds play a role in inhibiting three are not yet found. Therefore, this research carri...

Limited progress has been made in the quest to identify both selective and non-toxic T-type calcium channel blocking compounds. The present research work was directed toward slaking the same by identifying the selective three dimensional (3D) pharmacophore map for T-type calcium channel blockers (CCBs). Using HipHop module in the CATALYST 4.10 software, both selective and non-selective HipHop p...

Considering the significance of progesterone receptor (PR) modulators, the present study is explored to envisage the biophoric signals for binding to selective PR subtype-A using ligand-based quantitative structure activity relationship (QSAR) and pharmacophore space modeling studies on nonsteroidal substituted quinoline and cyclocymopol monomethyl ether derivatives. Consensus QSAR models (Trai...

The pregnane X receptor (PXR) is involved in transcriptional regulation of multiple cytochromes P450 and multidrug resistanceassociated protein (MDR1), which encodes for the drug transporter P-glycoprotein. Crystal structure analyses suggest that the ligand binding domain is highly hydrophobic and flexible, allowing molecules of differing sizes to bind in multiple orientations. Using literature...

The pharmacophore concept is of central importance in computer-aided drug design (CADD) mainly because of its successful application in medicinal chemistry and, in particular, high-throughput virtual screening (HTVS). The simplicity of the pharmacophore definition enables the complexity of molecular interactions between ligand and receptor to be reduced to a handful set of features. With many p...

The PCSK9 is one of the most important marks for evolution therapeutic agents atherosclerosis because its interaction with low-density lipoprotein receptors causes atherosclerosis. Protein-ligand interactions help us to understand true mechanism pharmacological action. This study seeks identify powerful suppression options PCSK9. Initially, reported ACE inhibitors were included in pharmacophore...