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.

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.

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.

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.

Antimicrobial Activity of Iron-Halide Complexes Against Gram-Positive and Gram-Negative Bacteria

2020 ◽  
Author(s):  
Nusrat Abedin ◽  
Abdullah Hamed A Alshehri ◽  
Ali M A Almughrbi ◽  
Olivia Moore ◽  
Sheikh Alyza ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Antimicrobial Resistance ◽  
Extracellular Dna ◽  
Antibiofilm Activity ◽  
Gram Negative Bacteria ◽  
Bacterial Strains ◽  
Gram Positive ◽  
Gram Negative ◽  
Antimicrobial Substances ◽  
Mammalian Cell Lines

Antimicrobial resistance (AMR) has become one of the more serious threats to the global health. The emergence of bacteria resistant to antimicrobial substances decreases the potencies of current antibiotics. Consequently, there is an urgent and growing need for the developing of new classes of antibiotics. Three prepared novel iron complexes have a broad-spectrum antimicrobial activity with minimum bactericidal concentration (MBC) values ranging from 3.5 to 10 mM and 3.5 to 40 mM against Gram-positive and Gram-negative bacteria with antimicrobial resistance phenotype, respectively. Time-kill studies and quantification of the extracellular DNA confirmed the bacteriolytic mode of action of the iron-halide compounds. Additionally, the novel complexes showed significant antibiofilm activity against the tested pathogenic bacterial strains at concentrations lower than the MBC. The cytotoxic effect of the complexes on different mammalian cell lines show sub-cytotoxic values at concentrations lower than the minimum bactericidal concentrations.

TiO2-SO42- Catalyzed Synthesis and Antimicrobial Activity / Molecular Docking Studies of β-Indolylnitroalkanes

2016 ◽  
Vol 19 (4) ◽  
pp. 290-297 ◽  
Author(s):  
Sarva Santhisudha ◽  
Soora Harinath Jayaprakash ◽  
Gundluru Mohan ◽  
Yellapu Nanda Kumar ◽  
Vaithiyanathan Suganthi ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies

scholarly journals Rational Design of Ag/ZnO Hybrid Nanoparticles on Sericin/Agarose Composite Film for Enhanced Antimicrobial Applications

2020 ◽  
Vol 22 (1) ◽  
pp. 105
Author(s):  
Wanting Li ◽  
Zixuan Huang ◽  
Rui Cai ◽  
Wan Yang ◽  
Huawei He ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Antimicrobial Activity ◽  
Composite Film ◽  
Water Absorption ◽  
Rational Design ◽  
Hybrid Nanoparticles ◽  
Gram Negative Bacteria ◽  
Gram Positive ◽  
Gram Negative ◽  
X Ray

Silver-based hybrid nanomaterials are receiving increasing attention as potential alternatives for traditional antimicrobial agents. Here, we proposed a simple and eco-friendly strategy to efficiently assemble zinc oxide nanoparticles (ZnO) and silver nanoparticles (AgNPs) on sericin-agarose composite film to impart superior antimicrobial activity. Based on a layer-by-layer self-assembly strategy, AgNPs and ZnO were immobilized on sericin-agarose films using the adhesion property of polydopamine. Scanning electron microscopy, energy-dispersive X-ray spectroscopy, and X-ray powder diffraction spectroscopy were used to show the morphology of AgNPs and ZnO on the surface of the composite film and analyze the composition and structure of AgNPs and ZnO, respectively. Water contact angle, swelling ratio, and mechanical property were determined to characterize the hydrophilicity, water absorption ability, and mechanical properties of the composite films. In addition, the antibacterial activity of the composite film was evaluated against Gram-positive and Gram-negative bacteria. The results showed that the composite film not only has desirable hydrophilicity, high water absorption ability, and favorable mechanical properties but also exhibits excellent antimicrobial activity against both Gram-positive and Gram-negative bacteria. It has shown great potential as a novel antimicrobial biomaterial for wound dressing, artificial skin, and tissue engineering.

scholarly journals Enaminone-Derived Pyrazoles with Antimicrobial Activity

2019 ◽  
Vol 2019 ◽  
pp. 1-10
Author(s):  
Mashooq Ahmad Bhat ◽  
Mohamed A. Al-Omar ◽  
Ahmed M. Naglah ◽  
Abdul Arif Khan
Keyword(s):  
Antimicrobial Activity ◽  
Gram Negative Bacteria ◽  
Significant Activity ◽  
Disc Diffusion ◽  
Initial Screening ◽  
Gram Positive ◽  
Gram Negative ◽  
Disc Diffusion Assay ◽  
Gram Positive Bacteria ◽  
Diffusion Assay

A series of pyrazoles derived from the substituted enaminones were synthesized and were evaluated for antimicrobial activity. All the compounds were characterized by the spectral data and elemental analysis. The synthesized compounds were initially screened for their antimicrobial activity against ATCC 6538, NCTC 10400, NCTC 10418, and ATCC 27853. During initial screening, compounds (P1, P6, and P11) presented significant antimicrobial activity through disc diffusion assay. These compounds were further evaluated for antimicrobial activity at different time points against Gram-positive and Gram-negative bacteria and presented significant activity for 6 hours. The activity was found to be greater against Gram-positive bacteria. In contrast at 24 hours, the activity was found only against Gram-positive bacteria except compound (P11), showing activity against both types of bacteria. Compound (P11) was found to have highest activity against both Gram-positive and Gram-negative bacteria.

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