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ABSTRACT:
In this paper, an overview on discovery studio docking program for analyze and modeling molecular structure, sequence of relevance to life science researcher. This software covers the areas such as ligand design, structurebased design, macromolecule design and engineering, simulations, pharmacophore modeling, quantitative structure activity relationship (QSAR), ADME, predictive toxicity. Discovery Studio help to analyze activities such as anti-convulsant, anti-viral, antidepressant, antibacterial, anti-tubercular, anti-Alzheimer, anti-malarial, anti-cancer. This software gives better result correlation with in-view pharmacological activity. So, this is a helping tool for a researcher to minimize the time as well as cost of research activity and also gives better understanding to study ligand and receptor complex.
KEYWORDS: Drug Discovery, Molecular Docking, Discovery Studio software.
INTRODUCTION:
Computer-Aided drug design represents computational resources that used to facilitate the design and discovery of new therapeutic solutions. Molecular docking is widely used in CADD due to its reliable prediction properties and is one of the essential backbones of CADD. Molecular docking is a rapid and inexpensive technique in academics as well as in industrial settings. Molecular Docking is a technique to find best matching molecular structure by interaction between enzyme and ligand. It also analyses the orientation of one molecule with other into the binding site of a macromolecular target. Docking has a major role in virtual screening, drug discovery, bioremediation.
Discovery studio software is an agglomeration to transcript small molecules and macromolecule system. It is developed by Dassault Systemes BIOVIA (Accelrys). Discovery Studio is a single unified, graphical interface for advanced drug design and protein modeling research. This software provides bunch of viewers for display plots and graphical representation of data.
Review of literature:
Ana-Maria Udrea and et al use Discovery Studio software to check the potential of phenothiazine in Covid-19 infection. They found that data given by docking software is correlated with in vivo activity. The data found to be suitable and correct with in vivo activity.
Shiben Wang and et al synthesized the different series of 1,3,4-oxadiazole derivatives using discovery studio and the compound were studied gives best anticonvulsant activity. In silico studies were carried out to explore the binding interaction of the most active compound. They found the target compounds were related with in vivo and vitro activity.
Fatma Gur and et al...