With the advancement of novel techniques in drug discovery, various approaches have been used in the structure based drug designing. One of the most important strategies is molecular docking. The study of molecular docking and simulation deals with the intermolecular interaction of drug targets i.e. proteins, nucleic acids, lipids and ligands. The aim of molecular docking is to achieve an optim...

Secretory vesicles dock at the plasma membrane before they undergo fusion. Molecular docking mechanisms are poorly defined but believed to be independent of SNARE proteins. Here, we challenged this hypothesis by acute deletion of the target SNARE, syntaxin, in vertebrate neurons and neuroendocrine cells. Deletion resulted in fusion arrest in both systems. No docking defects were observed in syn...

Prediction of the bound configuration of small-molecule ligands that differ substantially from the cognate ligand of a protein co-crystal structure is much more challenging than re-docking the cognate ligand. Success rates for cross-docking in the range of 20-30 % are common. We present an approach that uses structural information known prior to a particular cutoff-date to make predictions on l...

It is important to understand factors that may influence responses to stress, as these factors may also influence vulnerability to pathologies that can develop when stress responses are excessive or prolonged. It is clear that, in adults, the sex of an individual can influence the cortisol response to stress in a stressor specific manner. Nevertheless, the stage of development at which these se...

More and more researches on household mobile robots are being undertaken these days. Since commercial cleaning robots are now available for sale to the public, robots are being used in private homes. As the quality of household robots improves, docking stations, which have a variety of uses, including as automatic recharging ports, have become increasingly important. Generally in household robo...

Docking is a crucial action for self-reconfigurable robots because it supports almost all practical advantages of such robots. In addition to the classic docking challenges found in other applications, such as reliable dock/latch mechanics, effective guiding systems, and intelligent control protocols, docking in selfreconfigurable robots is also subject to some unique constraints. These constra...

one of methods of improvement of the material flow is cross docking that in is considered as a good method to reduce inventory and improve customer satisfaction. too, the vehicle routing problem is one of the important problems in distribution management and its goal is to find paths for delivering various cargos. therefore, this study was conducted in order to vehicle routing problem with cros...

phytochemical investigation of the aerial parts of euphorbia erythradenia bioss. (euphorbiaceae), one of iranian endemic euphorbias, with particular attention to triterpene constituents, using methanol solvent extraction was carried out. five known triterpenes, including four cycloartanes and oleanolic acid, were isolated for the first time and identified using nmr and mass techniques. anti hiv...

  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 com...

One approach to incorporate protein flexibility in molecular docking is the use of an ensemble consisting of multiple protein structures. Sequentially docking each ligand into a large number of protein structures is computationally too expensive to allow large-scale database screening. It is challenging to achieve a good balance between docking accuracy and computational efficiency. In this wor...