human immunodeficiency virus infection / acquired immunodeficiency syndrome (hiv/aids) is a disease pertained to the human immune system. given its crucial role in viral replication, hiv-1 protease (hiv-1 pr) is a prime therapeutic target in aids therapy. in this regard, the dynamic aspects of ligand-enzyme interactions may indicate an important role of conformational variability in hiv-1 pr in...

Human immunodeficiency virus infection / acquired immunodeficiency syndrome (HIV/AIDS) is a disease pertained to the human immune system. Given its crucial role in viral replication, HIV-1 protease (HIV-1 PR) is a prime therapeutic target in AIDS therapy. In this regard, the dynamic aspects of ligand-enzyme interactions may indicate an important role of conformational variability in HIV-1 PR in...

one of the most important targets in alzheimer disease is beta site amyloid precursor protein cleaving enzyme-1 (bace-1). it is a membrane associated protein and is one of the main enzymes responsible for amyloid β (aβ) production. up to now, a considerable number of peptidic and non-peptidic inhibitors of bace-1 have been developed. recently, small molecule bace-1 inhibitors have attracted the...

Interference with microtubule polymerization results in cell cycle arrest leading to cell death. Colchicine is a well-known microtubule polymerization inhibitor which does so by binding to a specific site on tubulin. A set of 3',4'-bis (substituted phenyl)-4'H-spiro[indene-2,5'-isoxazol]-1(3H)-one derivatives with known antiproliferative activities were evaluated for their tubulin binding modes...

Interference with microtubule polymerization results in cell cycle arrest leading to cell death. Colchicine is a well-known microtubule polymerization inhibitor which does so by binding to a specific site on tubulin. A set of 3',4'-bis (substituted phenyl)-4'H-spiro[indene-2,5'-isoxazol]-1(3H)-one derivatives with known antiproliferative activities were evaluated for their tubulin binding modes...

Background: Androgens are critical steroid hormones in progression of spermatogenesis process and determine the male phenotype that their actions are mediated by the androgen receptor (AR), a member of the nuclear receptor superfamily. In the Androgen receptor, transactivation domain encoded by exon 1, DNA binding domain encoded by exons 2 and 3, hinge region encoded by part of exon 4, and C-te...

A new theory of ligand-receptor bonds in biological cells that accounts for membrane fluctuations reveals an orders-of-magnitude increase binding rates and the range over which a receptor can recognize its ligand.

The high level of conservation in ATP-binding sites of protein kinases increasingly demandsthe quest to find selective inhibitors with little cross reactivity. Kinase kinases are a recently discovered group of Kinases found to be involved in several mitotic events. These proteins represent attractive targets for cancer therapy with several small molecule inhibitors undergoing different ph...

Chemotaxis allows bacteria to detect specific compounds and move accordingly. This pathway involves signal detection by chemoreceptors (MCPs). Attributing a chemoreceptor ligand is difficult because there lot of redundancy in the MCPs that recognize single ligand. We propose methodology define which bind given First, an MCP overproduced increase sensitivity ligand(s) it recognizes, thus promoti...

human serum albumin (hsa) is the most abundant protein in the blood plasma. drug binding to hsa is crucial to study the absorption, distribution, metabolism, efficiency and bioavailability of drug molecules. in this study, isothermal titration calorimetry and molecular dynamics simulation of hsa and its complex with indometacin (im) were performed to investigate thermodynamics parameters and th...