Article
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Molecular Docking Studies of Some Novel Fluoroquinolone Derivatives
Version 1
: Received: 29 January 2019 / Approved: 30 January 2019 / Online: 30 January 2019 (09:31:52 CET)
How to cite: Pintilie, L.; Stefaniu, A. Molecular Docking Studies of Some Novel Fluoroquinolone Derivatives. Preprints 2019, 2019010307. https://doi.org/10.20944/preprints201901.0307.v1 Pintilie, L.; Stefaniu, A. Molecular Docking Studies of Some Novel Fluoroquinolone Derivatives. Preprints 2019, 2019010307. https://doi.org/10.20944/preprints201901.0307.v1
Abstract
An important parameter in the development of a new drug is the drug's affinity to the identified target (protein/enzyme). Predicting the ligand binding to the target (protein/enzyme) by molecular simulation would allow the synthesis to be restricted to the most promising compounds.A restricted hybrid HF-DFT calculation was performed in order to obtain the most stable conformer of each ligand and a series of DFT calculations using the B3LYP levels with 6-31G* basis set has been conducted. The docking studies of the quinolone compounds will be performed with the CLC Drug Discovery Workbench to identify and visualize the ligand-receptor interaction mode.
Keywords
molecular docking; fluoroquinolones; antimicrobial activity
Subject
Chemistry and Materials Science, Medicinal Chemistry
Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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