Natural products have been widely used in traditional medicines and are a valuable source for new drug discovery. On the other hand, extensive molecular modeling based on crystallographic data was used to aid the design of synthetic analogues of the natural products. Therefore, in this study, we have proposed the use of molecular modeling and docking techniques to design some potential active a...

The development of new fibrous composites with specific properties has attracted a big interest in the development of new technologies. One of the biggest problems in this area is the improvement of the fiber/matrix interface to increase the mechanical properties in the final composite. In this work, surface chemical modifications of the rice husk (by-product of the rice industry) were carried ...

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 compou...

The aim. aim of the study was to reveal QSAR and ascertain possible mechanism action via docking in row tricyclic quinoline derivatives with diuretic activity.
 Materials methods. Pyrrolo- pyridoquinolinecarboxamides proven activity were involved study. Molecular descriptors calculated using HyperChem GRAGON software, models built BuildQSAR software. For receptor-oriented flexible docking,...

The fibrinolytic enzyme from southern copperhead snake venom, fibrolase, contains 1 mole of zinc per mole of protein, belongs to the major family of metalloproteinases known as the metzincins, and has been shown to degrade fibrin clots in vitro and in vivo. The purpose of this study was to develop a 3-dimensional model of fibrolase to investigate the geometry of conserved and variable sequences...

Malaria is a parasitic disease caused by five different species of Plasmodium. More than 40% of the world's population is at risk and malaria annual incidence is estimated to be more than two hundred million, malaria is one of the most important public health problems especially in children of the poorest parts of the world, annual mortality is about 1 million. The epidemiological status of the...

In this paper, we have examined the conductivity and interaction studies of ammonium and imidazolium based ionic liquids (ILs) with the newly synthesised low bandgap polymer (Poly(2-heptadecyl-4-vinylthieno[3,4-d]thiazole) (PHVTT)). Use of low bandgap polymers is the most suitable way to harvest a broader spectrum of solar radiations for solar cells. But, still there is lack of most efficient l...

A quantitative structure-activity relationship (QSAR) study has been made on 20 compounds with serotonin (5-HT) receptor affinity. Thin-layer chromatographic (TLC) data and physicochemical parameters were applied in this study. RP2 TLC 60F(254) plates (silanized) impregnated with solutions of propionic acid, ethylbenzene, 4-ethylphenol, and propionamide (used as analogues of the key receptor am...

The redox active component of oxygenic photosynthetic reaction center II contains metal cluster Mn4-Ca, where two H2O are oxidized to O2 and four H+ ions are liberated. A binuclear Mn-Ca metal center binding one substrate H2O on each ion is proposed to be the minimal unit of the redox center. A model for the water oxidizing metal cluster is built with molecular modeling software (HyperChem 8.0 ...

OBJECTIVE(S) Recently we reported that the soybean 15-lipoxygenase (SLO) inhibitory activity of pyrimido[4,5-b][l,4]benzothiazines largely depends on the orientation of sulfur atom of thiazine core towards Fe(III)-OH in the active site pocket of the enzyme with subsequent oxidation of sulfur to sulfoxide. In this paper the results of a comparative study on the SLO inhibitory activities of the m...