الفهرس | Only 14 pages are availabe for public view |
Abstract This work has briefly discussed the different ways bioinformatics are helpful in Pharmacy. Using of bioinformatics approaches begins early at drug target discovery, passing through lead design and optimization via computer aided drug design. Furthermore, bioinformatics is used in preclinical and clinical phases in drug approval process. Additionally, bioinformatics can be helpful in pharmaceutical topics after drug approval. Two topics are discussed in this area: (1) The use of bioinformatics in genetic-guided drug prescription; this is the pharmacogenomics approach which is used to maximize drug benefits based on patient’s genomic data, (2) The drug repurposing approach; bioinformatics uses drug promiscuity to overcome the high cost of designing new drugs for rare diseases. In this area, approved drugs that are reported to be promiscuous are repositioned for the use in off-label clinical manifestation. In practice, this work used some well reported bioinformatics approaches to demystify the missing part in the mechanism that the repurposed drug, Nitazoxanide, act as an anti-HCV. This problem was computationally addressed by the use of chemical similarities, pharmacophore mapping, docking, and computational affinity prediction approaches. GSK3 showed the best computational evidences for being NTZ primary cellular target. NTZ showed best approved drug similarity to GSK3 reference ligand TMU. GSK3 was predicted by SwissTarget prediction 3D similarity tool. Also, GSK3 showed the best Z-score in PharMapper. When used in FlexX and Hyde for prediction of potency and efficiency, TIZ showed better potency than TMU and varying comparable LE to the reference ligands. |