Shikimate Kinase of Yersinia pestis: A Sequence, Structural and Functional Analysis

Yersinia pestis, the causative organism of Plague, is widely recognized as a potential bioterrorism threat. Due to the absence of homologs in human, Shikimate Kinase (SK) is considered as an excellent drug target in several bacterial and protozoan parasites. Ample literature evidences confirm the suitability of this protein as a good target. Therefore, Shikimate Kinase of Shikimate pathway in Yersinia pestis represents an attractive drug target.

In the present study, a clustering approach was undertaken to select the proper representative for Shikimate Kinase sequences belonging to Yersinia pestis for structure determination. Three-dimensional models of the enzyme for KFB61218.1 (SK1), EFA47400.1 (SK2) and WP_016255950.1 (SK3) were generated using a comparative molecular modeling approach where structures were developed using the single specific template as well as multiple closely associated templates. The structures of Shikimate Kinase developed using comparative modeling were evaluated for stereochemical quality using various structural validation tools. Results from structural assessment tools indicated the reasonably good quality of models.

A Review on New Horizons of Bioinformatics in Next Generation Sequencing, Viral and Cancer Genomics

Genomics and molecular biology has always been a constant source of inspiration and motivational research for worldwide researchers in field of biology and biotechnology. These two fields have always generated a huge amount of data and in order to compile and analyze those, bioinformatics came into action during last decade. Implementation of bioinformatics has a clear intention of doing all these analysis of data in efficient and fast manner in order to cut down the expensive laboratory equipment, chemicals and most precious time. 

Mostly genomic data is composed of sequencing results at a higher scale and that is why manual curating and handling of these data is quite difficult. Supreme aim of this review is to make awareness about bioinformatics options in cancer genomics and viral genomics apart from next generation sequencing. Next generation sequencing or high throughput sequencing has helped a lot to replace old conventional method of sequencing and with the help of recent advances in technologies.

DNA/RNA Fragmentation and Cytolysis in Human Cancer Cells Treated with Diphthamide Nano Particles Derivatives

Molecular structure activity studies for some Diphthamide Nano particles derivatives indicate that the conformational characteristics along with the nature and position of the substituents on the Diphthamide Nano particles derivatives ring play an important role in their biological and biochemical activities. Therefore, we have calculated the optimized molecular geometries of some Diphthamide Nano particles derivatives. 

Calculations are carried out on the structures of these medical, medicinal and pharmaceutical Nano drugs using Hartree–Fock calculations and also Density Functional Theory (DFT) by performing HF, PM3, MM2, MM3, AM1, MP2, MP3, MP4, CCSD, CCSD(T), LDA, BVWN, BLYP and B3LYP levels of theory using the standard 31G, 6–31G*, 6–31+G*, 6–31G(3df, 3pd), 6–311G, 6–311G* and 6–311+G* basis sets of the Gaussian 09. The comparative heats of formation and Natural Bond Orbital (NBO) charges are calculated for these Diphthamide Nano particles derivatives. We have finally obtained some conformational rules in terms of the natures and positions of the substituents on the Diphthamide Nano particles derivatives ring.