In silico docking and drug design of herbal ligands for anticancer property
Author(s): Sandeep Waghulde, MK Kale and VR Patil
Abstract:In silico approaches have been widely recognized to be useful for drug discovery. Here, we consider the significance of available databases of medicinal plants and chemo and bioinformatics tools for in silico drug discovery beyond the traditional use of medicines. Whereas computational methods for molecular design are well established in medicinal chemistry research, their application in the field of natural products is still not exhaustively explored. The challenge is which selection criteria and/or multiple filtering tools to apply for a target-oriented isolation of potentially. The amount of available data on the biological activity of the investigated compounds (including herbal medicines) and the number of target macromolecules related to their therapeutic effects increase every year. At the same time, the pool of data on compositions of medicinal plants has also increased. Therefore, the need for use of in silico methods to determine the biological activity of medicinal plants is obvious. In-silico studies are done to identify the exact target of the drug. Which finds a drug for the particular binding site and final stage animal testing can be done for obtaining a conform result. Specific software on a computer allows researchers to analyze enormous data without actually conducting a large number of experiments. It helps to give the existing information to model disease pathway and identifies precise targets of the selected drugs. Later stage in vivo and in vitro studies can be done for obtaining the confirmatory result.
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