Design, Synthesis and Docking Studies of Some Novel Fluoroquinolone Compounds with Antibacterial Activity

2018 ◽  
Vol 69 (4) ◽  
pp. 815-822 ◽  
Author(s):  
Lucia Pintilie ◽  
Amalia Stefaniu ◽  
Alina Ioana Nicu ◽  
Maria Maganu ◽  
Miron Teodor Caproiu
Keyword(s):  
Antimicrobial Activity ◽  
Antibacterial Activity ◽  
Molecular Docking ◽  
Drug Discovery ◽  
Elemental Analysis ◽  
Docking Studies ◽  
Receptor Protein ◽  
Chemical Methods ◽  
Design Synthesis ◽  
Gram Negative

A new series of fluoroquinolone compounds have been obtained by Gould-Jacobs method. The compounds have been characterized by physic-chemical methods (elemental analysis, FTIR, NMR, UV-Vis) and by antimicrobial activity against Gram-positive and Gram-negative microorganisms. For the synthesized compounds have been performed calculations of characteristics and molecular properties, using Spartan�14 Software from Wavefunction, Inc. Irvine, CA. and molecular docking studies using CLC Drug Discovery Workbench 2.4 software, to identify and visualize the most likely interaction ligand (fluoroquinolone) with the receptor protein.

scholarly journals Design, Synthesis and Molecular Docking of some Oxazolidinone Compounds

2018 ◽  
Vol 69 (11) ◽  
pp. 2981-2986
Author(s):  
Lucia Pintilie ◽  
Amalia Stefaniu ◽  
Alina Ioana Nicu ◽  
Catalina Negut ◽  
Constantin Tanase ◽  
...  
Keyword(s):  
Staphylococcus Aureus ◽  
Antimicrobial Activity ◽  
Molecular Docking ◽  
Drug Discovery ◽  
Docking Studies ◽  
Molecular Properties ◽  
Receptor Protein ◽  
Chemical Methods ◽  
Design Synthesis ◽  
Physico Chemical

A series of oxazolidinone compounds have been obtained and characterized by physico-chemical methods and antimicrobial activity against Staphylococcus Aureus ATCC 6538. For the synthesized compounds have been performed calculations of characteristics and molecular properties, using Spartan 14 Software from Wavefunction, Inc. Irvine, CA. and molecular docking studies using CLC Drug Discovery Workbench 2.4 software, to identify and visualize the most likely interaction ligand (oxazolidinone derivatives) with the receptor protein.

Green Synthesis, Biological Activity Evaluation, and Molecular Docking Studies of Aryl Alkylidene 2, 4-thiazolidinedione and Rhodanine Derivatives as Antimicrobial Agents

2020 ◽  
Vol 22 (10) ◽  
pp. 716-727
Author(s):  
Malihe Akhavan ◽  
Naser Foroughifar ◽  
Hoda Pasdar ◽  
Ahmadreza Bekhradnia
Keyword(s):  
Antimicrobial Activity ◽  
Free Energy ◽  
Molecular Docking ◽  
Heterocyclic Compounds ◽  
Antimicrobial Agents ◽  
Binding Free Energy ◽  
Docking Studies ◽  
Solvent Free ◽  
Gram Negative ◽  
Molecular Docking Studies

Aim and Objective: The magic scaffolds rhodanine and thiazolidine are very important heterocyclic compounds in drug design and discovery. Those are important heterocyclic compounds that have attracted a great deal of attention due to the fact that they exhibit a variety of bioactivities including antibacterial, antifungal, antiviral, antimalarial, and anti-inflammatory activities. These agents often exhibit selective toxicity. The goal of this study was molecular docking, green and solvent-free efficient synthesis of a new series of hetero/aromatic substituted rhodanine and thiazolidine analogues and then investigation of their antimicrobial activity. Materials and Methods: To a mixture of TZD or rhodanine (1 mmol) in the presence of ionic liquid ChCl/urea, various aldehyde (1 mmol) was added. After completion of the reaction, obtained crude compound was collected by filtration and products were recrystallized from ethanol. The binding-free energy between all synthesized compounds with 3EEJ protein (C. glabrata enzyme) were obtained by molecular docking studies. These compounds were evaluated using microdilution method against (ATCC 6538) and (ATCC 12228) Gram-negative, (ATCC 8739) and (ATCC 9027) as Gram-positive and (ATCC 1012), (ATCC 339), C. (ATCC 1057), (ATCC 503), (ATCC 340) and (ATCC 194) as fungi. Results: All of the acceptable products were determined by 1H NMR, 13C NMR, Mas and FT-IR spectroscopy. The binding-free energy between compounds 10a and 10b with 3EEJ protein were found to be -8.08 kcal/mol and -8.15 kcal/mol, respectively. These compounds having a heteroaromatic ring attached to the TZD or rhodanine core showed excellent antimicrobial activity with MIC values of 0.25-8 μg/mL (compound 10a) and 0.5-16 μg/mL (compound 10b) against the most tested fungi strains, Gram-positive and Gram-negative bacteria. Conclusion: A convenient and rapid method has been developed for the synthesis of rhodanine and thiazolidine-2,4-dione (TZD) derivatives as efficient antimicrobial agents using a Deep Eutectic Ionic Liquids (DEILs) choline chloride urea under solvent-free condition. Among the newly synthesized compounds, (Z)-5-((quinoxalin-3-yl) methylene) thiazolidine-2, 4-dione (10a) and (Z)- 5- ((quinoxalin-3-yl) methylene)-2-thioxothiazolidin-one (10b) exerted the promising effect and these compounds can be considered to be further probed as inhibitors of cgDHFR enzyme.

Exploration of a library of triazolothiadiazole and triazolothiadiazine compounds as a highly potent and selective family of cholinesterase and monoamine oxidase inhibitors: design, synthesis, X-ray diffraction analysis and molecular docking studies

RSC Advances ◽  
2015 ◽  
Vol 5 (27) ◽  
pp. 21249-21267 ◽  
Author(s):  
Imtiaz Khan ◽  
Syeda Mahwish Bakht ◽  
Aliya Ibrar ◽  
Saba Abbas ◽  
Shahid Hameed ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Drug Discovery ◽  
Monoamine Oxidase ◽  
Organic Molecules ◽  
Docking Studies ◽  
X Ray Diffraction ◽  
High Demand ◽  
Design Synthesis ◽  
Small Organic Molecules ◽  
X Ray

There is a high demand for the collection of small organic molecules (especially N-heterocycles) with diversity and complexity in the process of drug discovery.

scholarly journals Molecular Simplification of Natural Products: Synthesis, Antibacterial Activity, and Molecular Docking Studies of Berberine Open Models

Biomedicines ◽  
2021 ◽  
Vol 9 (5) ◽  
pp. 452
Author(s):  
Gualtiero Milani ◽  
Maria Maddalena Cavalluzzi ◽  
Roberta Solidoro ◽  
Lara Salvagno ◽  
Laura Quintieri ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Molecular Docking ◽  
Parent Compound ◽  
Biological Properties ◽  
Docking Studies ◽  
Bacterial Cell Division ◽  
Gram Positive ◽  
Test Species ◽  
Gram Negative ◽  
Docking Simulations

Berberine, the main bioactive component of many medicinal plants belonging to various genera such as Berberis, Coptis, and Hydrastis is a multifunctional compound. Among the numerous interesting biological properties of berberine is broad antimicrobial activity including a range of Gram-positive and Gram-negative bacteria. With the aim of identifying berberine analogues possibly endowed with higher lead-likeness and easier synthetic access, the molecular simplification approach was applied to the secondary metabolite and a series of analogues were prepared and screened for their antimicrobial activity against Gram-positive and Gram-negative bacterial test species. Rewardingly, the berberine simplified analogues displayed 2–20-fold higher potency with respect to berberine. Since our berberine simplified analogues may be easily synthesized and are characterized by lower molecular weight than the parent compound, they are further functionalizable and should be more suitable for oral administration. Molecular docking simulations suggested FtsZ, a well-known protein involved in bacterial cell division, as a possible target.

scholarly journals Synthesis, antimicrobial activity, urease inhibition and molecular docking studies of new proline linked thiourea derivatives

2020 ◽  
Vol 65 (9) ◽  
pp. 783-788
Author(s):  
Ahmad RAHEEL ◽  
◽  
Imtiaz-Ud DIN ◽  
Syed Hassan IFTIKHAR ◽  
Muhammad Babar TAJ ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Molecular Docking ◽  
Carboxylic Acids ◽  
Elemental Analysis ◽  
Binding Mode ◽  
Docking Studies ◽  
Urease Inhibition ◽  
Thiourea Derivatives ◽  
Molecular Docking Studies ◽  
Docking Simulations

A series of new thiourea based carboxylic acids (Ia-Ie) were synthesized and characterized by elemental analysis, FTIR and NMR (1 H and 13C) spectroscopy. They were preliminary bioassayed for their antibacterial, anifungal and urease inhibition activities. Molecular docking simulations were carried out to determine the probable binding mode of the synthesized compounds. The bioassay results showed that some of titled compounds exhibited encouraging results.

Synthesis of novel pyrazole tagged pyridine derivatives; their antimicrobial activity

2021 ◽  
Vol 18 ◽  
Author(s):  
Srinu Bhoomandla ◽  
Rambabu Gundla ◽  
Phani Raja Kanuparthy
Keyword(s):  
Antimicrobial Activity ◽  
Molecular Docking ◽  
Hydrazine Hydrate ◽  
Binding Mode ◽  
Docking Studies ◽  
Diffusion Method ◽  
Significant Activity ◽  
Pyridine Derivatives ◽  
Bacterial Strains ◽  
Gram Negative

: Novel pyrazole tagged pyridine derivatives 5a-n synthesized starting from 3-cyano-4-trifluoromethyl-6- thiophenyl 2(1H) pyridone 1. Compound 1 on hydrolysis followed by decarboxylation resulted in 4-trifluoro-methyl-6- thiophenyl 2(1H)pyridone 2. Compound 2 treated with POCl3 to get 2- chloro-4-trifluoromethyl-6- thiophenyl pyridine 3 further reaction with hydrazine hydrate, which resulted in the formation of compound 4. Compound 4 on reaction with different substituted 1,3-diketones in ethanol reflux condition to afford pyrazole substituted pyridine derivatives 5a-n. All derivatives were tested against Gram-positive and Gram-negative bacterial strains and different Candida strains by well diffusion method, compounds 5k and 5l showed significant activity. The binding mode of 5k and 5l also studied by molecular docking studies.

Design, synthesis, antimicrobial activity and molecular docking studies of some novel di-substituted sulfonylquinoxaline derivatives

2020 ◽  
Vol 104 ◽  
pp. 104164 ◽  
Author(s):  
Yousry A. Ammar ◽  
Awatef A. Farag ◽  
Abeer M. Ali ◽  
Ahmed Ragab ◽  
Ahmed A. Askar ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Molecular Docking ◽  
Docking Studies ◽  
Design Synthesis ◽  
Molecular Docking Studies

scholarly journals Design, Synthesis and Docking Studies of a Novel Ciprofloxacin Analogue as an Antimicrobial AGENT

2012 ◽  
Vol 9 (2) ◽  
pp. 980-987 ◽  
Author(s):  
S. Jubie ◽  
R. Kalirajan ◽  
Pavankumar Yadav
Keyword(s):  
Antibacterial Activity ◽  
Antibacterial Effect ◽  
Binding Free Energy ◽  
Acid Group ◽  
Docking Studies ◽  
Physical Parameters ◽  
Carboxylic Acid Group ◽  
Gram Positive ◽  
Design Synthesis ◽  
Gram Negative

The carboxylic acid group of ciprofloxacin was modified and amino mercapto triazole was substituted. The compound was confirmed by physical parameters (solubility, melting point), chromatographic methods (TLC) and consistent with its IR &1HNMR spectra. The synthesized analogue was screened for antibacterial activity against one gram positive & two gram negative species. The compound exhibited good antibacterial effect towards gram negative species when compared to the standard ciprofloxacin. At the same time the analogue was retaining antibacterial activity towards gram positive species when compared to standard ciprofloxacin. The molecular docking studies showed a good correlation between their antibacterial activity and autodock binding free energy.

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