Drug designing and molecular dynamic studies were an intense, lengthy and an inter-disciplinary venture. At present, a new approach towards the use of computational chemistry and molecular modeling for in-silico drug design. Computational in-silico drug design skills are used in bioinformatics, computational biology and molecular biology. Drug designing using in-silico methods is cost effective...

Background: Bioinformatic approaches for designing vaccines have become a promising alternative to conventional methods. We herein designed a multi-epitope-based vaccine against colorectal cancer (CRC). Methods: Used peptides in the CRC vaccines were retrieved from databases of PubMed, Web of Science, Google Scholar, and Clinical trials. The adjuvants of Mycobacterial heparin-binding hemagglut...

Background: Considering natural thermal stability, Geobacillus stearothermophilus amylase and Cel5E from Clostridium thermocellum are good candidates for industrial applications. To be compatible with the industrial applications, this enzyme should be stable in the high temperatures, so any improvement in their thermal stability is valuable.Objectives: Us...

background: bacterial superantigen staphylococcal enterotoxins (ses), has stimulated polyclonal t cells irrespective of their antigen specificity, resulted a massive release of cytokines, and suggested that they could be assigned as a candidate of new antitumor agents. recent attempts have done to specifically target superantigens towards tumors, subsequently monoclonal antibodies and tumor-rel...

Introduction: Acinetobacter baumannii is associated with hospital-acquired infections. Outer membrane protein A of A.baumannii (AbOmpA) is a well-characterized virulence factor which has important roles in pathogenesis of this bacterium. Methods: Based on our PCR-sequencing of ompA gene in the clinical isolates, AbOmpA protein can be categorized into two types, named here type-1 and type-2. We ...

Protein tertiary structures exhibit an observable degeneracy in nature. This paper examines the connection between a protein motif’s abundance in nature and its designability as measured by in silico methods. After generating a set of protein structures, we evaluated each structure’s abundance in nature, ratio of possible contacts (contact degree) and in silico designability. Our results showed...

In silico experimental modeling of cancer involves combining findings from biological literature with computer-based models of biological systems in order to conduct investigations of hypotheses entirely in the computer laboratory. In this paper, we discuss the use of in silico modeling as a precursor to traditional clinical and laboratory research, allowing researchers to refine their experime...

CAESAR and the REACH legislation REACH is the new European legislation for the safe use of chemicals [1]. It is an enormous initiative, which requires information for all chemicals which are currently on the market in Europe in quantities above one tonne per year. A huge amount of data on each compound is required, and alternative methods to direct experimentation such as in silico models are l...