Browsing by Author "Rabiya Nisar"

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    In Silico Designing of a Prospective Drug against Human Herpes Virus Group
    (University of Management & Technology, 2018) Rabiya Nisar
    The infection associated with Human Herpes Virus Group leads to long term effects in terms of various diseases, specifically neurological ones. The Herpes infection is an emerging threat and no clinically approved antiviral treatment is discovered yet to cure the disease. Computational approaches for drug development are proven to be effective and time efficient as these are not based on costly and hectic laborious works. In drug discovery, the molecular dynamics simulations help in the study of the motions of biological macromolecules such as proteins and nucleic acids. Computational mechanisms of biological targets and their related small-molecule ligands are useful in drug discovery; these include identifying the binding sites, virtual screening of numerous compounds libraries and estimation of ligand binding energies. The binding process of the tegument proteins with the inhibitorsilluminates the process of inhibition with efficiency and specificity of that inhibitor. It was aim of the present study to identify potential inhibitors of the virus replication and the tegument proteins were targeted in this study using 2053 plant derived compounds. The successfully docked compounds with high binding affinity and reactivity are reported against the proteins. These are all effective drug like compounds. Due to higher affinities and reactivity of these compounds against the tegument proteins, these compounds can be further analysed using in vitro and in vivo approach to elucidate their inhibitory mechanism against HHV.