Preprint Article Version 1 This version is not peer-reviewed

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 (doi: 10.20944/preprints201901.0307.v1). Pintilie, L.; Stefaniu, A. Molecular Docking Studies of Some Novel Fluoroquinolone Derivatives. Preprints 2019, 2019010307 (doi: 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.

Subject Areas

molecular docking; fluoroquinolones; antimicrobial activity

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