because of participation in many aspects of human life, and due to oxidation-sensitive characteristics of dopamine (da) and arachidonoyl dopamine (aa-da), the necessity of biocompatible carrier to keep them against oxidation is of importance. in this work, we explored the putative binding sites of da and aa-da to -lactoglobulin (blg) as potent carrier. docking results identified the binding si...

objective(s): recently, phthalimide derivatives were designed based on ameltolide and thalidomide as they possess a similar degree of anticonvulsant potency due to their phenytoin-like profile. the ability of phthalimide pharmacophore to interact with neuronal voltage-dependent sodium channels was studied in the batrachotoxin affinity assay. therefore, in the present study, a series of 19 compo...

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 t...

background hymenodictyon excelsum is a medicinal plant traditionally used for tumor treatment as it contains phytochemicals of anthraquinone and coumarin class. objectives the aim of the present study was to unfold the therapeutic value of selected phytocompounds of hymenodictyon excelsum in prostate cancer. materials and methods eight phytochemicals were selected based on the literature search...

the interaction between [pt(phen)(pyrr-dtc)]no3 (where phen = 1,10-phenanthroline and pyrr-dtc =pyrrolidinedithiocarbamat) with human serum albumin (hsa) was studied by fluorescence, uv–vis absorption, circular dichroism (cd) spectroscopy and molecular docking technique under like physiological condition in tris–hcl buffer solution at ph 7.4. uv-vis absorption spectroscopy indicates that the pro...

disposition and transportation of anticancer drugs by human serum albumin (hsa) affects their bioavailability, distribution and elimination. in this study, the interaction of a set of anticancer drugs with hsa was investigated by molecular dynamics and molecular docking simulations. the drugs' activities were analyzed according to their docking scores, binding sites and structural descriptors. ...

modeling and simulation techniques are now widely used alongside with their experimental counterparts in order to complement them, or sometimes to bring first insights into the possible outcome of experiments. “modeling” is a general word that could encompass a wide range of methods that could be applied to a variety of subjects and problems. here, the use of selected molecular modeling methods...

curcumin (cur) is the active curcuminoid with many physiological, biochemical, and pharmacological properties. solubility and stability of cur is the limiting factors for realizing its therapeutic potential. bovine β-casein is an abundant milk protein that is highly amphiphilic and self-assembles into stable micellar nanoparticles in aqueous solution. β-casein nanoparticle can solubilize cur mo...

in the present study, the antimicrobial tests of patchouli oil were studied by using molecular docking technology and antimicrobial test in vitro. five biological macromolecule enzymes, required by the bacteria in the process of biosynthesis were selected as target molecules. five antibiotics benzylpenicillin, sulfadiazine, trimethoprim, rifampicin and ciprofloxacin, which are generally acknowle...

introduction : the innate immune system as the first line of defense against the pathogens recognizes pathogen-associated molecular patterns (pamps) by toll-like receptors (tlrs). interaction of bacterial pamps by tlrs results in activation of innate and acquired immunity. fimh adhesin, a minor component of type 1 fimbriae encoded by uropathogenic escherichia coli (upec) is a pamp of tlr4 that ...