The concept of the biological activity spectrum was introduced to describe the properties of biologically active substances. The PASS (prediction of activity spectra for substances) software product, which predicts more than 300 pharmacological effects and biochemical mechanisms on the basis of the structural formula of a substance, may be efficiently used to find new targets (mechanisms) for s...

conclusions phoma glomerata pg41 strain sharing natural substrate with toxigenic a. flavus secretes metabolites possessing a significant aflatoxin-degrading activity. the activity is associated mainly with a protein-enriched high-molecular-weight fraction of extracellular metabolites and appears to be of enzymatic origin. results the afb1-degrading activity of protein-enriched fractions, isolat...

objective: this study aims to evaluate the antimicrobial activity, phytochemical studies and thin layer chromatography analysis of machine oil, hexane extract of seed oil and methanol extract of presscake& latex of jatropha curcas linn (family euphorbiaceae). materials and methods: j. curcas extracts were subjected to preliminary qualitative phytochemical screening to detect the major phytochem...

Computer assisted quantitative structure-activity studies using comparative molecular field analysis (CoMFA) were performed on a series of alkylamides that induce cell differentiation. The series included alkylformamides, alkylacetamides, alkylureas, and substituted hexyl analogues of acetamide. The biological activity studied for correlation with structure was the ability of each compound to i...

Ginsenoside F1 is a biologically active compound identified potential from Korean Panax ginseng Meyer. In the present study, the potential targets of ginsenoside F1 were investigated by computational target fishing approaches including ADMET prediction, biological activity prediction from chemical structure, molecular docking, and molecular dynamics methods. Results were suggested to express th...

Collagen is a key fibrous protein in biological systems, characterized by a complex structural hierarchy as well as the ability to self-assemble into liquid crystalline mesophases. The structural features of collagen influence cellular responses and material properties, with importance for a wide range of biomaterials and tissue architectures. The mechanism by which fibrillar collagen structure...

Fascinating evidence was presented recently that monocrowding with Ficoll 70 (Fc70) improves the refolding speed of VlsE that was unfolded in urea (1). This demonstrated the power of macromolecular crowding as present in cellular interiors. However, we noted that the Fc70 concentrations used in this study (1) are high enough to cause self-crowding (2), meaning compaction of the crowder, thus di...

Multiprotein complexes in the cell are dynamic entities that are constantly undergoing changes in subunit composition and conformation to carry out their functions. The protein-DNA complex that promotes recombination of the bacteriophage Mu is a prime example of a complex that must undergo specific changes to carry out its function. The Clp/Hsp100 family of AAA+ ATPases plays a critical role in...

One general aim of medicinal chemistry is the understanding of structure-activity relationships of ligands that bind to biological targets. Advances in combinatorial chemistry and biological screening technologies allow the analysis of ligand-target relationships on a large-scale. However, in order to extract useful information from biological activity data, computational methods are needed tha...