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Abstract
AbstractThe purpose of present work is to introduce the binding of existing drugs to the trans-disciplinary protein with the help of docking procedures. Docking procedures allows virtually screening a database of compounds and predict the strongest binder based on various scoring functions. This work has been performed with the help of Molegro Virtual docker, in which two drugs are docked with their corresponding and non-corresponding (trans-disciplinary) protein. Results reveals that the protein-ligand interaction energy, hydrogen bond energy and MolDock scores provided by molegro virtual docker, between legands (Levodopa and Acyclovir) and trans-disciplinary proteins have been equivalent or even better than that of between legands and corresponding proteins.
Highlights
Docking procedures permits virtually screening a database of compounds and predict the strongest binder on various scoring functions
Till date docking procedures have been used with legand to their corresponding proteins, but in this work it is being used with legands to trans-disciplinary proteins
Levodopa (CID no. 6047) and acyclovir (CID no. 2022) structure data files were downloaded from N.C.B.I. website and protein targets were downloaded from Protein Data Bank with PDB ID 6PAH and 3MJR respectively
Summary
Docking procedures permits virtually screening a database of compounds and predict the strongest binder on various scoring functions. It finds ways in which two molecules, such as drugs and an enzyme and/or protein fit together and dock to each other well [1]. Docking techniques have been used in modern drug designing to understand drug– receptor interaction. It has been stated in the literature that computational procedures strongly support more potent drugs by revealing the mechanism of drug-receptor interaction[2]. Till date docking procedures have been used with legand to their corresponding proteins, but in this work it is being used with legands to trans-disciplinary proteins. Trans-disciplinary reveals just the recognized proteins of another legand
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