scholarly journals Biological properties and conformational studies of amphiphilic Pd(II) and Ni(II) complexes bearing functionalized aroylaminocarbo-N-thioylpyrrolinate units

2021 ◽  
Vol 17 ◽  
pp. 2812-2821
Author(s):  
Samet Poyraz ◽  
Samet Belveren ◽  
Sabriye Aydınoğlu ◽  
Mahmut Ulger ◽  
Abel de Cózar ◽  
...  
Keyword(s):  
Antifungal Activity ◽  
Dft Calculations ◽  
Biological Properties ◽  
Experimental Results ◽  
Spectroscopic Techniques ◽  
Antituberculosis Activity ◽  
Conformational Studies ◽  
E Coli

A series of novel palladium(II) and nickel(II) complexes of multifunctionalized aroylaminocarbo-N-thioylpyrrolinates were synthesized and characterized by analytical and spectroscopic techniques. The biological properties of the freshly prepared compounds were screened against S. aureus, B. subtilis, A. hydrophila, E. coli, and A. baumannii bacteria and antituberculosis activity against M. tuberculosis H37Rv strains. Also, the antifungal activity was studied against C. albicans, C. tropicalis, and C. glabrata standard strains. A deep conformational survey was monitored using DFT calculations with the aim to explain the importance of the final conformation in the biological experimental results.

scholarly journals Synthesis, Structural Characterization, Catalytic, Biological and α-Glucosidase Inhibitory Studies of Metal Complexes with Flavone Derivatives

2021 ◽  
Vol 36 (1) ◽  
pp. 265-276
Author(s):  
R.R. Krishna Jyothi ◽  
Sharow Geeth Vincent ◽  
J. Joseph
Keyword(s):  
Metal Complexes ◽  
Heterocyclic Compounds ◽  
Selective Inhibition ◽  
Inhibitory Effect ◽  
Biological Properties ◽  
Metal Chelates ◽  
Composition Analysis ◽  
Spectroscopic Techniques ◽  
E Coli

Heterocyclic compounds, in particular oxygen-containing heterocyclic compounds, are of special interest to medicinal chemists because of their unusual biological properties. In the present study, the highly conjugated nitrogen heterocyclic scaffold comprised of flavone derivative with metal acetates to form metal chelates of the type [MIIL(OAc)2], flavone analogues (L); M=Co2+, Zn2+, Cu2+ and Ni2+. The above title compounds were characterized using composition analysis o fCHN and spectroscopic techniques. Based on spectroscopic and analytical measurements confirmed that square planar arrangements for the Co2+, Zn2+, Cu2+ and Ni2+ complexes. Antimicrobial efficacy of prepared complexes were assessed against A.flavus, A.niger, B.subtilis, E. coli, C. albicans and S.aureus. The anti-mycobacterial (H37Rv) efficacy of flavone analogues and its complexes were screened using MABA approach and compared with standard. The acetylcholinesterase (AChE) inhibitory effect of the ligand was examined to find out the therapeutic efficiency of compound in the treatment of neurodegenerative disorders. The synthesized ligand exhibited selective inhibition (AChE & BuChe) values (IC50:0.20(flavone analogue), 2.41 (Rivastigmine) and 3.01 µM (Galantamine), respectively. Further, the in vitro ant-inflammatory efficiency of metal chelates were performed with the help of egg albumin method. The α-glucosidase inhibition activity was also carried out for the prepared metal complexes.

Substituted 6,7-dimethoxy-5-oxo-2,3,5,9b-tetrahydrothiazolo[2,3-a]isoindole- 3-1,1-dioxide Derivatives with Antimicrobial Activity and Docking Assisted Prediction of the Mechanism of their Antibacterial and Antifungal Properties

2020 ◽  
Vol 20 (29) ◽  
pp. 2681-2691
Author(s):  
Athina Geronikaki ◽  
Victor Kartsev ◽  
Phaedra Eleftheriou ◽  
Anthi Petrou ◽  
Jasmina Glamočlija ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Antifungal Activity ◽  
Drug Targets ◽  
Bacterial Species ◽  
Pharmaceutical Research ◽  
Docking Studies ◽  
Fungal Species ◽  
Docking Analysis ◽  
E Coli ◽  
Antibacterial And Antifungal

Background: Although a great number of the targets of antimicrobial therapy have been achieved, it remains among the first fields of pharmaceutical research, mainly because of the development of resistant strains. Docking analysis may be an important tool in the research for the development of more effective agents against specific drug targets or multi-target agents 1-3. Methods: In the present study, based on docking analysis, ten tetrahydrothiazolo[2,3-a]isoindole derivatives were chosen for the evaluation of the antimicrobial activity. Results: All compounds showed antibacterial activity against eight Gram-positive and Gram-negative bacterial species being, in some cases, more potent than ampicillin and streptomycin against all species. The most sensitive bacteria appeared to be S. aureus and En. Cloacae, while M. flavus, E. coli and P. aeruginosa were the most resistant ones. The compounds were also tested for their antifungal activity against eight fungal species. All compounds exhibited good antifungal activity better than reference drugs bifonazole (1.4 – 41 folds) and ketoconazole (1.1 – 406 folds) against all fungal species. In order to elucidate the mechanism of action, docking studies on different antimicrobial targets were performed. Conclusion: According to docking analysis, the antifungal activity can be explained by the inhibition of the CYP51 enzyme for most compounds with a better correlation of the results obtained for the P.v.c. strain (linear regression between estimated binding Energy and log(1/MIC) with R 2 =0.867 and p=0.000091 or R 2 = 0.924, p= 0.000036, when compound 3 is excluded.

Synthesis of Chalcones and Nucleosides Incorporating [1, 3, 4]Oxadiazolenone Core and Evaluation of their Antifungal and Antibacterial Activities

2020 ◽  
Vol 15 (6) ◽  
pp. 665-679
Author(s):  
Alok K. Srivastava ◽  
Lokesh K. Pandey
Keyword(s):  
Escherichia Coli ◽  
Staphylococcus Aureus ◽  
Antibacterial Activity ◽  
Bacillus Subtilis ◽  
Antifungal Activity ◽  
Aspergillus Niger ◽  
Gram Negative ◽  
E Coli ◽  
Gram Positive Bacteria ◽  
Good Antibacterial Activity

Background: [1, 3, 4]oxadiazolenone core containing chalcones and nucleosides were synthesized by Claisen-Schmidt condensation of a variety of benzaldehyde derivatives, obtained from oxidation of substituted 5-(3/6 substituted-4-Methylphenyl)-1, 3, 4-oxadiazole-2(3H)-one and various substituted acetophenone. The resultant chalcones were coupled with penta-O-acetylglucopyranose followed by deacetylation to get [1, 3, 4] oxadiazolenone core containing chalcones and nucleosides. Various analytical techniques viz IR, NMR, LC-MS and elemental analysis were used to confirm the structure of the synthesised compounds.The compounds were targeted against Bacillus subtilis, Staphylococcus aureus and Escherichia coli for antibacterial activity and Aspergillus flavus, Aspergillus niger and Fusarium oxysporum for antifungal activity. Methods: A mixture of Acid hydrazides (3.0 mmol) and N, Nʹ- carbonyl diimidazole (3.3 mmol) in 15 mL of dioxane was refluxed to afford substituted [1, 3, 4]-oxadiazole-2(3H)-one. The resulted [1, 3, 4]- oxadiazole-2(3H)-one (1.42 mmol) was oxidized with Chromyl chloride (1.5 mL) in 20 mL of carbon tetra chloride and condensed with acetophenones (1.42 mmol) to get chalcones 4. The equimolar ratio of obtained chalcones 4 and β -D-1,2,3,4,6- penta-O-acetylglucopyranose in presence of iodine was refluxed to get nucleosides 5. The [1, 3, 4] oxadiazolenone core containing chalcones 4 and nucleosides 5 were tested to determined minimum inhibitory concentration (MIC) value with the experimental procedure of Benson using disc-diffusion method. All compounds were tested at concentration of 5 mg/mL, 2.5 mg/mL, 1.25 mg/mL, 0.62 mg/mL, 0.31 mg/mL and 0.15 mg/mL for antifungal activity against three strains of pathogenic fungi Aspergillus flavus (A. flavus), Aspergillus niger (A. niger) and Fusarium oxysporum (F. oxysporum) and for antibacterial activity against Gram-negative bacterium: Escherichia coli (E. coli), and two Gram-positive bacteria: Staphylococcus aureus (S. aureus) and Bacillus subtilis(B. subtilis). Result: The chalcones 4 and nucleosides 5 were screened for antibacterial activity against E. coli, S. aureus and B. subtilis whereas antifungal activity against A. flavus, A. niger and F. oxysporum. Compounds 4a-t showed good antibacterial activity whereas compounds 5a-t containing glucose moiety showed better activity against fungi. The glucose moiety of compounds 5 helps to enter into the cell wall of fungi and control the cell growth. Conclusion: Chalcones 4 and nucleosides 5 incorporating [1, 3, 4] oxadiazolenone core were synthesized and characterized by various spectral techniques and elemental analysis. These compounds were evaluated for their antifungal activity against three fungi; viz. A. flavus, A. niger and F. oxysporum. In addition to this, synthesized compounds were evaluated for their antibacterial activity against gram negative bacteria E. Coli and gram positive bacteria S. aureus, B. subtilis. Compounds 4a-t showed good antibacterial activity whereas 5a-t showed better activity against fungi.

scholarly journals A study of the binding between radicicol and four proteins by means of spectroscopy and molecular docking

2021 ◽  
pp. 174751982199306
Author(s):  
Ya Gan ◽  
Ning Bai ◽  
Xitong Li ◽  
Shuiting Gao ◽  
Ruiyong Wang
Keyword(s):  
Molecular Docking ◽  
Human Serum ◽  
Serum Protein ◽  
Binding Constant ◽  
Inhibitory Effect ◽  
Experimental Results ◽  
Static Quenching ◽  
Spectroscopic Techniques ◽  
Quenching Process ◽  
Human Serum Protein

The interactions between radicicol and four proteins (catalase, trypsin, pepsin, and human serum protein) are investigated by spectroscopic techniques and molecular docking. A static quenching process is confirmed. The binding constant value between radicicol and human serum protein is the largest among the four proteins. Results reveal changes in the micro-environment of the protein by the addition of radicicol. It is found that radicicol shows an inhibitory effect on the activity of proteins (catalase, trypsin, and pepsin). Molecular docking results are consistent with the thermodynamic experimental results. This work provides clues to the elucidation of the mechanisms of the interactions between radicicol and proteins.

scholarly journals Adsorption of amino acids on MFI-type zeolite: DFT calculations and experimental results

2012 ◽  
Vol 4 (S1) ◽  
Author(s):  
Kai Stueckenschneider ◽  
Achim Zielesny ◽  
Gerhard Schembecker
Keyword(s):  
Amino Acids ◽  
Dft Calculations ◽  
Experimental Results ◽  
Type Zeolite

scholarly journals The "in vitro" antifungal activity evaluation of propolis G12 ethanol extract on Cryptococcus neoformans

2007 ◽  
Vol 49 (2) ◽  
pp. 93-95 ◽  
Author(s):  
Fabrício Freitas Fernandes ◽  
Amanda Latercia Tranches Dias ◽  
Cíntia Lacerda Ramos ◽  
Masaharu Ikegaki ◽  
Antonio Martins de Siqueira ◽  
...  
Keyword(s):  
Antifungal Activity ◽  
Cryptococcus Neoformans ◽  
Ethanol Extract ◽  
Inhibitory Effect ◽  
Biological Properties ◽  
Standard Strain ◽  
Antiviral Activities ◽  
Prolonged Antibiotic Therapy ◽  
In Vitro Antifungal Activity

Cryptococcosis is a worldwide disease caused by the etiological agent Cryptococcus neoformans. It affects mainly immunocompromised humans. It is relatively rare in animals only affecting those that have received prolonged antibiotic therapy. The propolis is a resin that can present several biological properties, including antibacterial, antifungal and antiviral activities. The standard strain C. neoformans ATTC 90112 was used to the antifungal evaluation. The tests were realized with propolis ethanol extract (PEE) G12 in concentrations from 0.1 to 1.6 mg mL-1. The evaluation of MIC and MFC were done according to DUARTE (2002)5. The inhibitory effect of PEE G12 on the fungal growing was seen at the concentration of 0.2 mg mL-1 and 1.6 mg mL-1 was considered a fungicidal one.

Composition and antifungal activity of balsam from Liquidambar formosana Hance

Holzforschung ◽  
2013 ◽  
Vol 67 (3) ◽  
pp. 345-351 ◽  
Author(s):  
Shih-Chang Chien ◽  
Jun-Hong Xiao ◽  
Yen-Hsueh Tseng ◽  
Yueh-Hsiung Kuo ◽  
Sheng-Yang Wang
Keyword(s):  
Antifungal Activity ◽  
Volatile Compounds ◽  
Tree Species ◽  
Brown Rot ◽  
Betulonic Acid ◽  
White Rot ◽  
Spectroscopic Techniques ◽  
Laetiporus Sulphureus ◽  
Lenzites Betulina

Abstract Formosan sweet gum (Liquidambar formosana Hance) is a tree species endemic in Taiwan. In this study, the composition of balsam from L. formosana has been determined by several chromatographic and spectroscopic techniques. Among the 26 compounds identified, three new triterpenoids were detected, namely, 2α,3α-dihydroxyolean-12-en-28-al (1), 3α-hydroxyolean-12-en-30-ol (2), and 3α-hydroxyolean-2-oxo-12-en-28-al (3). The most abundant volatile compounds were β-caryophyllene (22.7%), α-pinene (23.3%), and β-pinene (19.6%), and the most abundant nonvolatile compounds were 3α,25-dihydroxyolean-12-en-28-oic acid (12, 19.1%), oleanonic aldehyde (9, 14.0%), and betulonic acid (15, 13.4%). The compounds 3α,25-dihydroxyolean-12-en-28-oic acid and bornyl cinnamate were found to be inhibitory for white rot (Lenzites betulina) and brown rot (Laetiporus sulphureus) fungi.

scholarly journals Making Soup: Preparing and Validating Molecular Simulations of the Bacterial Cytoplasm

2019 ◽  
Author(s):  
Leandro Oliveira Bortot ◽  
Zahedeh Bashardanesh ◽  
David van der Spoel
Keyword(s):  
Large Scale ◽  
Biological Properties ◽  
Computational Power ◽  
E Coli ◽  
Solvent Models ◽  
Explicit Solvent ◽  
Computational Modeling And Simulation ◽  
Dynamics Simulations ◽  
The Individual ◽  
Bacterial Cytoplasm

Biomolecular crowding affects the biophysical and biochemical behavior of macro- molecules when compared to the dilute environment present in experiments made with isolated proteins. Computational modeling and simulation are useful tools to study how crowding affects the structural dynamics and biological properties of macromolecules. As computational power increased, modeling and simulating large scale all-atom explicit solvent models of the prokaryote cytoplasm become possible. In this work, we build an atomistic model of the cytoplasm of Escherichia coli composed of 1.5 million atoms and submit it to a total of 3 μs of molecular dynamics simulations. The properties of biomolecules under crowding conditions are compared to those from simulations of the individual compounds under dilute conditions. The simulation model is found to be consistent with experimental data about the diffusion coefficient and stability of macromolecules under crowded conditions. In order to stimulate further work we provide a Python script and a set of files that enables other researchers to build their own E. coli cytoplasm models to address questions related to crowding.<br>

scholarly journals In-vitro Assessment of Biological Properties of Lipids Isolated from Gonads of Stomopneustes variolaris

2020 ◽  
Vol 2 (1) ◽  
pp. 66
Keyword(s):  
Biological Effects ◽  
Lipid Fraction ◽  
Radical Scavenging ◽  
Biological Properties ◽  
Total Phenolic ◽  
Klebsiella Pneumonia ◽  
Spectroscopic Techniques ◽  
Lipid Fractions ◽  
Anti Fungal

Lipid fractions of gonads present in sea urchins serves as a source of bioactive agents with potent pharmaceutical properties. The present study reports the in-vitro biological effects of lipids isolated from gonads of sea urchin: Stomopneustes variolaris collected from the East coast of India. The extracted lipids were characterized by spectroscopic techniques such as GCMS and FTIR and tested for in-vitro biological effects. GCMS analysis of the lipid extract detected high levels of hexa triacontane (17.023 %), tetratetracontane (15.913%), and octacosane (15.628%) and low concentrations of oleic acid (2.206%) and sulfurous acid, pentadecy 2-propyl ester (1.744%). FTIR analysis identified rich composition of functional groups present in the lipids such as 3418.93 cm-1 (hydroxyl), 2921.08cm-1 and 2854.81 cm-1 (alkane), 2660.69 cm-1 (carboxylic acid), 1596.11 cm-1 (amine), 1291.76 cm-1 (aromatic amine). The lipid fraction evaluated by agar diffusion assay measured in terms of zone of inhibition showed bactericidal effects against gram-positive bacteria: Streptococcus aureus (30 mm); Pseudomonas aeruginosa (28.5 mm) and gram-negative bacteria: Escherichia coli (29.5 mm); Klebsiella pneumonia (27.5 mm) and Vibrio cholera (28 mm) respectively. The lipid fraction also showed an effective anti-fungal effect against C.albicans (25 mm). Further, the lipid fractions showed good radical scavenging effect against total phenolic, flavonoid content (15.12 mg GAE/g and 32.72 mg QE/g), and hydrogen peroxide radicals (IC50- 48.28mg/ml) confirming its anti-oxidant potential. Based on the observed results, it was identified that the lipid fraction of gonads of Stomopneustes variolaris demonstrated various biological effects such as bactericidal, anti-fungal and radical scavenging activities which could have a great scope in the formulation of biopharmaceutical agents.

scholarly journals Antibacterial and Antifungal Activity of Clove Extract (Syzygium Aromaticum): Review

2021 ◽  
Vol 2 (2) ◽  
pp. 93-103
Author(s):  
Nathaniel Hiwandika ◽  
Susana Elya Sudrajat ◽  
Ika Rahayu
Keyword(s):  
Antifungal Activity ◽  
Antifungal Agents ◽  
Ethanolic Extract ◽  
Therapeutic Effects ◽  
Syzygium Aromaticum ◽  
Antibacterial And Antifungal Activity ◽  
E Coli ◽  
Clove Essential Oil ◽  
Clove Extract ◽  
Antibacterial And Antifungal

Cloves is one of the native Indonesian plants and is used in many aspects of life. Cloves are used in multiple industries and as detergents, soaps, perfumes, food seasonings, aromatherapy, etc. Cloves are mainly used for ingredients in kretek cigarettes in Indonesia. Various studies of cloves reported they have good pharmacological and therapeutic effects. The main compounds of clove extract are eugenol and β-caryophyllene, which are powerful antibacterial and antifungal agents. The clove ethanolic extract showed the activity to inhibit Gram positive and negative bacteria such as B. cereus, S. aureus, E. coli, P. aeruginosa, S. pneumoniae, S. aureus, S. epidermidis, A. hydrophila, K. pneumoniae, P. gingivalis, and P. mirabilis. Clove essential oil has shown the ability to inhibit the growth of V. inaequalis, C. albicans, C. glabrata, and C. tropicalis. Cloves extract can be used as an essential ingredient of various medicines. However, it requires further research and trials.

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