The MoSGrid (Molecular Simulation Grid) project is currently establishing a platform that aims to be used by both experienced and inexperienced researchers to submit molecular simulation calculations, monitor their progress, and retrieve the results. It provides a web-based portal to easily set up, run, and evaluate molecular simulations carried out on D-Grid resources. The range of application...

an efficient synthesis of polyhydroquinoline derivatives is achieved via hantzsch condensation reaction between aldehydes, dimedone, ethyl acetoacetate and ammonium acetate in the presence of catalytic amount of sfhs in ethanol. this method gives remarkable advantages such as shorter reaction time, simple workup procedure and good to excellent yields. furthermore the catalyst can be recovered c...

The Transportation Research Forum, founded in 1958, is an independent, nonprofit organization of transportation professionals who conduct, use, and benefit from research. Its purpose is to provide an impartial meeting ground for carriers, shippers, government officials, consultants, university researchers, suppliers, and others seeking exchange of information and ideas related to both passenger...

Entamoeba histolytica is the protozoan agent responsible for human amoebiasis. Trophozoites are highly phagocytic cells and the lysobisphosphatidic acid (LBPA) is involved in endocytosis. LBPA interacts with EhADH protein (an ALIX family member) also participating in phagocytosis, as it is referred in the research article Identification of the phospholipid lysobisphosphatidic acid in the protoz...

Breast cancer is a complicated disease that it is accompanied by different symptoms. Diagnosis of this disease is performed by various techniques. Using Radiopharmaceuticals is a new method to diagnose the said tumors. [18F]-FPTT is one of these nuclear medicines for detection of breast cancer. It seems that the binding of the title radiopharmaceutical to the progesterone receptor is...

Hsp90 is involved in correcting, folding, maturation and activation of a diverse array of client proteins; it has also been implicated in the treatment of cancer in recent years. In this work, comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA), molecular docking and molecular dynamics were performed on three different series of Hsp90 inhibit...

This paper develops the concepts and methods of a process we will call "alignment of computational models" or "docking" for short. Alignment is needed to determine whether two models can produce the same results, which in turn is the basis for critical experiments and for tests of whether one model can subsume another. We illustrate our concepts and methods using as a target a model of cultural...

A series of novel dimethoxyindanone embedded spiropyrrolidines were synthesized in ionic liquid, [bmim]Br and were evaluated for their inhibitory activities towards cholinesterases. Among the spiropyrrolidines, compound 4f exhibited the most potent activity with an IC50 value of 1.57 µM against acethylcholinesterase (AChE). Molecular docking simulation for the most active compound was employed ...

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...

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...