Journal: Drug Invention Today

Article Id: JPRS-D(DD)-00002156
Title: A review docking studies: In silico methodologies for a better computational approach
Category: Drug (Discovery/Development)
Section: Review Article
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    Molecular docking methodology explores the behavior of small molecules in the binding site of a target protein. As more protein structures are determined experimentally using X-ray crystallography or nuclear magnetic resonance spectroscopy, molecular docking is increasingly used as a tool in drug discovery. Docking against homology-modeled targets also becomes possible for proteins whose structures are not known. With the docking strategies, the druggability of the compounds and their specificity against a particular target can be calculated for further lead optimization processes. Molecular docking programs perform a search algorithm, in which the conformation of the ligand is evaluated recursively until the convergence to the minimum energy is reached. Finally, an affinity scoring function, ΔG (U total in kcal/mol), is employed to rank the candidate poses as the sum of the electrostatic and Van der Waals energies. The driving forces for these specific interactions in biological systems aim toward complementarities between the shape and electrostatics of the binding site surfaces and the ligand or substrate.

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    Author(s) Name:

    B. Swapna1 , M. Vijey Aanandhi 2 *

    Affiliation(s) Name:

    1 Department of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Vels Institute of Science, Technology & Advanced Studies, Vels University, Pallavaram, Chennai, Tamil Nadu, India,

    2 Department of Pharmaceutical Chemistry and Analysis, School of Pharmaceutical Sciences, Vels Institute of Science, Technology & Advanced Studies, Vels University, Pallavaram, Chennai, Tamil Nadu, India

    *Corresponding author: Dr. M. Vijey Aanandhi, Department of Pharmaceutical Chemistry and Analysis, School of Pharmaceutical Sciences, Vels Institute of Science, Technology & Advanced Studies, Chennai, Tamil Nadu, India.

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    Author:

    B. Swapna1 , M. Vijey Aanandhi 2 *

    Title:A review docking studies: In silico methodologies for a better computational approach
    Journal:Drug Invention Today
    Vol(issue):10 (March)
    Year:2018
    Page No: (400-408)
  • Experimental Methods Keywords

    Methodology: Docking, Insilico analysis, Computational studies
    Research Materials:drug discovery

Keywords

Docking Insilico analysis Computational studies

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