scholarly journals Docking Studies on Novel Analogues of 8-Chloro-Quinolones against Staphylococcus aureus

2018 ◽  
Author(s):  
Lucia Pintilie ◽  
Amalia Stefaniu
Keyword(s):  
Staphylococcus Aureus ◽  
Docking Studies

scholarly journals The Search for New Antibacterial Agents among 1,2,3-Triazole Functionalized Ciprofloxacin and Norfloxacin Hybrids: Synthesis, Docking Studies, and Biological Activity Evaluation

2021 ◽  
Vol 90 (1) ◽  
pp. 2
Author(s):  
Halyna Hryhoriv ◽  
Illia Mariutsa ◽  
Sergiy M. Kovalenko ◽  
Victoriya Georgiyants ◽  
Lina Perekhoda ◽  
...  
Keyword(s):  
Escherichia Coli ◽  
Staphylococcus Aureus ◽  
Biological Activity ◽  
Antibacterial Agents ◽  
Docking Studies ◽  
Synthetic Method ◽  
Bacillus Subtilis Atcc ◽  
Resistant Strains ◽  
Derivatives Of

Among all modern antibiotics, fluoroquinolones are well known for their broad spectrums of activity and efficiency toward microorganisms and viruses. However, antibiotic resistance is still a problem, which has encouraged medicinal chemists to modify the initial structures in order to combat resistant strains. Our current work is aimed at synthesizing novel hybrid derivatives of ciprofloxacin and norfloxacin and applying docking studies and biological activity evaluations in order to find active promising molecules. We succeeded in the development of a synthetic method towards 1,2,3-triazole-substituted ciprofloxacin and norfloxacin derivatives. The structure and purity of the obtained compounds were confirmed by 1H NMR, 13C NMR, 19F NMR, LC/MS, UV-, IR- spectroscopy. Docking studies, together with in vitro research against Staphylococcus aureus ATCC 25923, Escherichia coli ATCC 25922, Bacillus subtilis ATCC 6633, Pseudomonas aeruginosa ATCC 27853, Candida albicans NCTC 885-653 revealed compounds in which activity exceeded the initial molecules.

scholarly journals Antibacterial Activity of the Root Extracts of Garcinia Kola Against MDR Staphylococcus Aureus : Invitro and Insilico Studies

2021 ◽  
Author(s):  
Abdulbasit Haliru Yakubu ◽  
Muhammad Mustapha Muhammad
Keyword(s):  
Staphylococcus Aureus ◽  
Binding Pocket ◽  
Docking Studies ◽  
Trna Synthetase ◽  
Root Extract ◽  
Antibacterial Drug ◽  
Economic Implication ◽  
Amino Acid Residues ◽  
Garcinia Kola ◽  
Staph Aureus

<p>MDR <b><i>Staphylococcus aureus</i></b> is an important bacteria with clinical and economic implication. Plants including Garcinia kola provides bioactive principles with diverse structural and biological features.. The n-Butanol fraction of <i>G.kola</i> root extract recorded the highest activity against MDR staph aureus (18.50±0.41) compared to the chloroform (10.00±2.12) and methanol (8.166±0.62) extarct, with no activity recorded with the n-Hexane extract. Analysis of this fraction on GC-MS recorded 14 phytoconstituents with varying structural composition; containing important scaffolds & motifs of benzoquinone, <a href="https://pubchem.ncbi.nlm.nih.gov/compound/imidazo[1,2-a]pyridine">imidazo[1,2-a]pyridine</a>, Chlorocarbazole and azetidine that present key pharmaceuticals as antibiotic and for drug development. Further inslico molecular docking studies of these compounds on antibacterial drug target; Tyrosyl-tRNA synthetase (PDB 1JIJ) from MDR staph aureus was documented. 9 compounds (CID_619544, CID_619583, CID_5732, CID_616643, CID_622021, CID_ 616496, CID_590350, CID_16486 and CID_66747) had good binding scores ranging from -4.63 to -7.08 kcal/mol; with CID_590350 having the highest score. The compounds formed various bonding with the 1JIJ amino acid residues including H-bond, van der waal and π interactions. CID_16486 and CID_66747 bind to the most active binding pocket (Drug score: 0.82 &0.72) while CID_619583 tend to bind outside the active binding pocket. They also have good pharmacokinetic and toxicity profile. Therefore, these compounds are considered as suitable prospective antibiotics against MDR <b><i>Staphylococcus aureus</i></b> after successful <i>invitro</i> and <i>insilico</i> experimental validation.<b></b></p>

scholarly journals Anti-staphylococcal activity and mode of action of thioridazine photoproducts

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Tatiana Tozar ◽  
Sofia Santos Costa ◽  
Ana-Maria Udrea ◽  
Viorel Nastasa ◽  
Isabel Couto ◽  
...  
Keyword(s):  
Staphylococcus Aureus ◽  
Antibiotic Resistance ◽  
Molecular Docking ◽  
Infectious Diseases ◽  
Molecular Mechanisms ◽  
Dynamic Surface Tension ◽  
Docking Studies ◽  
Gram Positive ◽  
Dynamic Surface ◽  
Gram Positive Bacteria

Abstract Antibiotic resistance became an increasing risk for population health threatening our ability to fight infectious diseases. The objective of this study was to evaluate the activity of laser irradiated thioridazine (TZ) against clinically-relevant bacteria in view to fight antibiotic resistance. TZ in ultrapure water solutions was irradiated (1–240 min) with 266 nm pulsed laser radiation. Irradiated solutions were characterized by UV–Vis and FTIR absorption spectroscopy, thin layer chromatography, laser-induced fluorescence, and dynamic surface tension measurements. Molecular docking studies were made to evaluate the molecular mechanisms of photoproducts action against Staphylococcus aureus and MRSA. More general, solutions were evaluated for their antimicrobial and efflux inhibitory activity against a panel of bacteria of clinical relevance. We observed an enhanced antimicrobial activity of TZ photoproducts against Gram-positive bacteria. This was higher than ciprofloxacin effects for methicillin- and ciprofloxacin-resistant Staphylococcus aureus. Molecular docking showed the Penicillin-binding proteins PBP3 and PBP2a inhibition by sulforidazine as a possible mechanism of action against Staphylococcus aureus and MRSA strains, respectively. Irradiated TZ reveals possible advantages in the treatment of infectious diseases produced by antibiotic-resistant Gram-positive bacteria. TZ repurposing and its photoproducts, obtained by laser irradiation, show accelerated and low-costs of development if compared to chemical synthesis.

scholarly journals Novel Tetrazole-Based Antimicrobial Agents Targeting Clinical Bacteria Strains: Exploring the Inhibition of Staphylococcus aureus DNA Topoisomerase IV and Gyrase

2021 ◽  
Vol 23 (1) ◽  
pp. 378
Author(s):  
Piotr Roszkowski ◽  
Jolanta Szymańska-Majchrzak ◽  
Michał Koliński ◽  
Sebastian Kmiecik ◽  
Małgorzata Wrzosek ◽  
...  
Keyword(s):  
Staphylococcus Aureus ◽  
Antimicrobial Agents ◽  
Antimicrobial Properties ◽  
Docking Studies ◽  
Binding Modes ◽  
Bacterial Strains ◽  
Topoisomerase Iv ◽  
Drug Candidates ◽  
Antimicrobial Studies ◽  
Initial Stage

Eleven novel imide-tetrazoles were synthesized. In the initial stage of research, in silico structure-based pharmacological prediction was conducted. All compounds were screened for antimicrobial activity using standard and clinical strains. Within the studied group, compounds 1–3 were recognized as leading structures with the most promising results in antimicrobial studies. Minimal inhibitory concentration values for compounds 1, 2, 3 were within the range of 0.8–3.2 μg/mL for standard and clinical Gram-positive and Gram-negative bacterial strains, showing in some cases higher activity than the reference Ciprofloxacin. Additionally, all three inhibited the growth of all clinical Staphylococci panels: Staphylococcus aureus (T5592; T5591) and Staphylococcus epidermidis (5253; 4243) with MIC values of 0.8 μg/mL. Selected compounds were examined in topoisomerase IV decatenation assay and DNA gyrase supercoiling assay, followed by suitable molecular docking studies to explore the possible binding modes. In summary, the presented transition from substrate imide-thioureas to imide-tetrazole derivatives resulted in significant increase of antimicrobial properties. The compounds 1–3 proposed here provide a promising basis for further exploration towards novel antimicrobial drug candidates.

scholarly journals Tamoxifen inhibits the anion channel induced by Staphylococcus aureus α-hemolysin: electrophysiological and docking analysis

2021 ◽  
Vol 10 (2) ◽  
pp. e13010212326
Author(s):  
Luciana Ramos Teixeira ◽  
Janilson José da Silva Júnior ◽  
Pedro Higor Saraiva Vieira ◽  
Marcus Vinícius Guerra Canto ◽  
Anne Gabryelle Maciel de Figueirêdo ◽  
...  
Keyword(s):  
Staphylococcus Aureus ◽  
Lipid Bilayers ◽  
Anion Channel ◽  
Bilayer Membrane ◽  
Docking Studies ◽  
Experimental Chamber ◽  
Dependent Manner ◽  
Lipid Bilayer Membranes ◽  
Standard Solution ◽  
Conductance States

To investigate the effects of tamoxifen on Staphylococcus aureus α-hemolysin channel (α-HL) in planar lipid bilayers with electrophysiological characterization and docking studies. Planar lipid bilayer membranes were prepared and α-HL (0.07 mg/mL) was added to the standard solution in cis compartment of the experimental chamber. All experiments were performed at room temperature using an Axopatch 200A amplifier in the voltage clamp mode. At pH 7.5, α-HL channels were usually in a high conductance ~4 nS and rarely switch to low conductance states. After the ion channel was incorporated in bilayer membrane, the tamoxifen was also added to the standard solution to the cis compartment. To docking studies, atomics coordinates for the α-HL heptameric channel was retrieved from PDB ID (7AHL) and the structure of tamoxifen was removed from the Pubchem, their coordinates were built and minimized with Avogadro software. The molecular docking experiments were performed using the Dockthor online portal. The tamoxifen inhibited (P < 0.05) α-HL channel conductance and it was a voltage-dependent manner. The three best docking solutions and the α-HL channel were evaluated, it was observed the connection mode with the highest affinity of interaction has a greater number of types of polar interaction. The residues present interactions of greater energy were 111 and 147 that form the remainders of the constriction in the channel of α-HL. The other conformers were accommodated in a region with more hydrophobic characteristics (valine 149). The mechanism of Staphylococcus aureus α-hemolysin inhibition by tamoxifen was blockade over the constriction of channel.

Design and Molecular Docking Studies of Some 2,3 Di-Substituted Quinazolin-4-One Analogues Against Staphylococcus aureus UDG

2020 ◽  
Vol 16 (4) ◽  
pp. 402-406
Author(s):  
Amrute B. Bhavesh ◽  
Amrutkar D. Rakesh ◽  
Tambe R. Santosh
Keyword(s):  
Staphylococcus Aureus ◽  
Hydrogen Bond ◽  
Molecular Docking ◽  
Amino Acid ◽  
Amino Acid Residue ◽  
Broad Spectrum ◽  
Biological Activities ◽  
Docking Studies ◽  
Pharmaceutical Chemistry ◽  
Diverse Range

Background: In this present investigation, some 2, 3 disubstituted-quinazolin-4-one derivatives are designed and docked against chain A and chain B of (3WDF) receptor. Methods: The heterocyclic fused rings quinazolinone have drawn a great attention owing to their expanded applications in the field of pharmaceutical chemistry. The diverse range of molecules with quinazoline/quinazolinone moieties have been reported to exhibit a broad spectrum of biological activities. Results: The results designate that the quinazolinone ring forms hydrophobic and hydrogen bond contacts with ASN 127 A, ALA 126 A, and SER 83 B, SER 183 B amino acid residue. Conclusion: : Molecular docking is safe and straightforward to use tool which facilitates in investigating, interpreting, enplaning and identification of molecular properties using 3D structures.

scholarly journals Antibacterial Activity and Molecular Docking Studies of a Selected Series of Hydroxy-3-arylcoumarins

Molecules ◽  
2019 ◽  
Vol 24 (15) ◽  
pp. 2815 ◽  
Author(s):  
Pisano ◽  
Kumar ◽  
Medda ◽  
Gatto ◽  
Pal ◽  
...  
Keyword(s):  
Staphylococcus Aureus ◽  
Antibacterial Activity ◽  
Molecular Docking ◽  
Structural Features ◽  
Docking Studies ◽  
Trna Synthetase ◽  
Hydroxyl Groups ◽  
Bacterial Strains ◽  
Active Compounds ◽  
Molecular Docking Studies

Antibiotic resistance is one of the main public health concerns of this century. This resistance is also associated with oxidative stress, which could contribute to the selection of resistant bacterial strains. Bearing this in mind, and considering that flavonoid compounds are well known for displaying both activities, we investigated a series of hydroxy-3-arylcoumarins with structural features of flavonoids for their antibacterial activity against different bacterial strains. Active compounds showed selectivity against the studied Gram-positive bacteria compared to Gram-negative bacteria. 5,7-Dihydroxy-3-phenylcoumarin (compound 8) displayed the best antibacterial activity against Staphylococcus aureus and Bacillus cereus with minimum inhibitory concentrations (MICs) of 11 g/mL, followed by Staphylococcus aureus (MRSA strain) and Listeria monocytogenes with MICs of 22 and 44 g/mL, respectively. Moreover, molecular docking studies performed on the most active compounds against Staphylococcus aureus tyrosyl-tRNA synthetase and topoisomerase II DNA gyrase revealed the potential binding mode of the ligands to the site of the appropriate targets. Preliminary structure–activity relationship studies showed that the antibacterial activity can be modulated by the presence of the 3-phenyl ring and by the position of the hydroxyl groups at the coumarin scaffold.

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.

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