Computer aided drug design: an in silico analysis of structure prediction and ligand binding for glutathione S-transferase (GST) protein

Abstract

The prediction of protein in large databases is one of the major research objectives in structural and functional proteomics. This can significantly contribute to the elucidation of the functional diversity of homologous proteins. To achieve this, its amino acid sequence is compared with the sequences of structural database using computational techniques. This would be needed in order to design drugs for diseases which are being caused by proteins whose structure is unknown. Every protein has some sequences of patterns which will be matched using an algorithm and classified using sequences of those proteins. Experimental procedures for protein structure prediction are inherently fewer and are thus unable to annotate an irrelevant portion of proteins that are becoming available due to rapid advances in genome sequencing technology. This has led to the development of computational techniques that utilize these experimental data for protein prediction. It has been proven that the structure and function of a protein can be effectively predicted by computational approaches that compel advanced experimental assays. To detect protein residues, algorithms should take into account all the similarity relationships in a given random set of sequences, a process that is different from sequence finding . This approach is usually based on homologous proteins. The major objective of this work was to predict the structure to Glutathione S transferases based on the sequence similarities and design a drug by using computer aided drug designing (CADD). This will reduce the time spent in synthesizing compounds and further experimental procedures on these designed compounds would lead to effective compounds for cancer treatment. Because, polymorphisms in Glutathione-S- transferase genes (GST-M1, GST-T1 and GST-P1) are thought to increase susceptibility for prostate cancer among male smokers [42]. Polymorphisms of Genotypes GSTM1, GSTT1, and GSTP1 inGlutathione S-transferase have also been shown to increase susceptibility Pancreatic