Topoisomerase enzymes are highly expressed in cells which undergo rapid multiplication. Inhibition of this enzyme represents a potential therapeutic approach for diseases such as cancer. In order to understand the structure activity correlation of 2, 4, 6 pyridine based topoisomerase inhibitor, we have carried out a combined pharmacophore modelling, 3D-QSAR studies, molecular docking and virtua...

An abnormal ubiquitin-proteasome is found in many human diseases, especially in cancer, and has received extensive attention as a promising therapeutic target in recent years. In this work, several in silico models have been built with two classes of proteasome inhibitors (PIs) by using 3D-QSAR, homology modeling, molecular docking and molecular dynamics (MD) simulations. The study resulted in ...

Wheat is an important dietary cereal often associated with beneficial health effects. A study was carried out to investigate the in silico analysis of homology modeling and 3D structure prediction of Thioredoxin (TRX) protein in Triticum aestivum. Primary structure prediction and physicochemical characterization were performed by computing theoretical isoelectric point (pI), molecular weight, t...

The Greek Goat Encephalitis virus (GGE) belongs to the Flaviviridae family of the genus Flavivirus. The GGE virus constitutes an important pathogen of livestock that infects the goat's central nervous system. The viral enzymes of GGE, helicase and RNA-dependent RNA polymerase (RdRP), are ideal targets for inhibitor design, since those enzymes are crucial for the virus' survival, proliferation a...

this study deals with the 3d recovering of magnetic susceptibility model by incorporating the sparsity-based constraints in the inversion algorithm. for this purpose, the area under prospect was divided into a large number of rectangular prisms in a mesh with unknown susceptibilities. tikhonov cost functions with two sparsity functions were used to recover the smooth parts as well as the sharp ...

background: antifungal drug resistance and few numbers of available drugs limit therapeutic options against fungal infections. the present study was designed to discover new antifungal drugs.   m aterials and methods: this study was carried out in two separate steps, that is, in silico lead identification and in vitro assaying of antifungal potential. a structural data file of a ternary complex...

The unpredictable nature of pandemic influenza and difficulties in early prediction of pandemic potential of new isolates present a major challenge for health planners. Vaccine manufacturers, in particular, are reluctant to commit resources to development of a new vaccine until after a pandemic is declared. We hypothesized that a structural bioinformatics approach utilising homology-based molec...

owing to essential role in bacterial survival, dna gyrase has been exploited as a validated drug target. however, rapidly emerging resistance to gyrase-targeted drugs such as widely utilized fluoroquinolones reveals the necessity to develop novel compounds with new mechanism of actions against this enzyme. here, an attempt has been made to identify new drug-like molecules for shigella flexneri ...