scholarly journals BIOLOGICAL EVALUATION, QSAR AND MOLECULAR MODELING STUDIES OF 2,4-DICHLOROBENZOIC ACID DERIVATIVES AS ANTIMICROBIAL AGENTS

2019 ◽  
pp. 98-105
Author(s):  
SAMRIDHI THAKRAL ◽  
VIKRAMJEET SINGH
Keyword(s):  
Molecular Modeling ◽  
Antimicrobial Agents ◽  
Structural Characteristics ◽  
Docking Simulation ◽  
Biological Evaluation ◽  
Dilution Method ◽  
Bacterial Strains ◽  
Qsar Studies ◽  
Antimicrobial Potential

Objective: The aim of this study was to evaluate 2,4-dichlorobenzoic acid derivatives as antimicrobial agents through in vitro, QSAR and molecular docking studies. Methods: The compounds were subjected to in vitro antimicrobial screening by test tube dilution method and the structural characteristics governing the antimicrobial potential were studied using QSAR methodology. These compounds were also screened for docking simulation to find out binding confirmation of reported compounds with PDB 1aj0 and 5fsa using AutoDock tools and discovery studio. Results: The antimicrobial evaluation data indicated that compounds 13 and 18 were found to be the most effective against all the bacterial strains and Aspergillus niger while compounds 1 and 14 exhibited more antifungal potential against Candida albicans. QSAR studies confirmed the role of molar refractivity and Balaban index (J) as controlling parameters for antimicrobial potential. Molecular modeling study revealed that compounds interact with the active site of PDB by hydrophobic, hydrogen bonding, and Van der Wall interactions. Conclusion: These test compounds were identified as potent candidates for the control of microbial strains tested, and structural relationship with activity may provide valuable information for further design and synthesis of compounds with antimicrobial potential.

scholarly journals N-(Hydroxyalkyl) Derivatives of tris(1H-indol-3-yl)methylium Salts as Promising Antibacterial Agents: Synthesis and Biological Evaluation

2020 ◽  
Vol 13 (12) ◽  
pp. 469
Author(s):  
Sergey N. Lavrenov ◽  
Elena B. Isakova ◽  
Alexey A. Panov ◽  
Alexander Y. Simonov ◽  
Viktor V. Tatarskiy ◽  
...  
Keyword(s):  
Antibacterial Activity ◽  
Antimicrobial Agents ◽  
Carbon Chain ◽  
Biological Evaluation ◽  
Carbon Chain Length ◽  
Klebsiella Pneumonia ◽  
Moderate Activity ◽  
Bacterial Strains ◽  
Reference Drug

The wide spread of pathogens resistance requires the development of new antimicrobial agents capable of overcoming drug resistance. The main objective of the study is to elucidate the effect of substitutions in tris(1H-indol-3-yl)methylium derivatives on their antibacterial activity and toxicity to human cells. A series of new compounds were synthesized and tested. Their antibacterial activity in vitro was performed on 12 bacterial strains, including drug resistant strains, that were clinical isolates or collection strains. The cytotoxic effect of the compounds was determined using an test with HPF-hTERT (human postnatal fibroblasts, immortalized with hTERT) cells. The activity of the obtained compounds depended on the carbon chain length. Derivatives with C5–C6 chains were more active. The minimum inhibitory concentration (MIC) of the most active compound on Gram-positive bacteria, including MRSA, was 0.5 μg/mL. Compounds with C5–C6 chains also revealed high activity against Staphylococcus epidermidis (1.0 and 0.5 μg/mL, respectively) and moderate activity against Gram-negative bacteria Escherichia coli (8 μg/mL) and Klebsiella pneumonia (2 and 8 μg/mL, respectively). However, they have no activity against Salmonella cholerasuis and Pseudomonas aeruginosa. The most active compounds revealed higher antibacterial activity on MRSA than the reference drug levofloxacin, and their ratio between antibacterial and cytotoxic activity exceeded 10 times. The data obtained provide a basis for further study of this promising group of substances.

scholarly journals Activities of Synthetic Hybrid Peptides against Anaerobic Bacteria: Aspects of Methodology and Stability

2000 ◽  
Vol 44 (1) ◽  
pp. 68-72 ◽  
Author(s):  
Herin Oh ◽  
Maria Hedberg ◽  
David Wade ◽  
Charlotta Edlund
Keyword(s):  
Pathogenic Bacteria ◽  
Antimicrobial Agents ◽  
Anaerobic Bacteria ◽  
Accurate Method ◽  
Dilution Method ◽  
Bacterial Strains ◽  
Hybrid Peptides ◽  
Anaerobic Infections ◽  
The Stability

ABSTRACT The increasing problem of antibiotic resistance among pathogenic bacteria requires development of new antimicrobial agents. One line of investigation is the synthesis of antimicrobial hybrid peptides. The aim of the present investigation was to determine the in vitro activities of 16 cecropin-melittin hybrid peptides (CAMEL analogues) against 60 anaerobic bacterial strains, to compare their activities with those of seven clinically used antimicrobial agents, and to compare different methods for anaerobic susceptibility testing of these peptides. The stability of one of the peptides, temporin B, with different stereoisomeric configurations was investigated in a fecal milieu. The CAMEL analogues showed antimicrobial activity against the anaerobic bacteria, with MICs ranging from 0.125 to 32 μg/ml. The overall activities (the MICs at which 90% of isolates are inhibited) of the CAMEL analogues against anaerobic bacteria were mainly inferior to those of imipenem, clindamycin, and piperacillin but were equal to or superior to those of metronidazole, cefoxitin, ciprofloxacin, and chloramphenicol. The agarose dilution method was found to be an accurate method for the testing of large numbers of bacterial strains. The d isomer of temporin B was inactivated more slowly in feces than the l isomer. This study shows that the CAMEL analogues are potential agents for the treatment of anaerobic infections.

scholarly journals Promising Antidiabetic and Antimicrobial Agents Based on Fused Pyrimidine Derivatives: Molecular Modeling and Biological Evaluation with Histopathological Effect

Molecules ◽  
2021 ◽  
Vol 26 (8) ◽  
pp. 2370
Author(s):  
Fatma Bassyouni ◽  
Mohammad Tarek ◽  
Abeer Salama ◽  
Bassant Ibrahim ◽  
Sawsan Salah El Dine ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Antimicrobial Agents ◽  
Biological Evaluation ◽  
In Vivo Studies ◽  
Total Serum ◽  
Histopathological Study ◽  
Significant Activity ◽  
Bacterial Strains ◽  
Pyrimidine Derivatives ◽  
Reference Drug

Diabetes is the most common metabolic disorder in both developing and non-developing countries, and a well-recognized global health problem. The WHO anticipates an increase in cases from 171 million in 2000 to 366 million by 2030. In the present study, we focus on the preparation of pyrimidine derivatives as potential antidiabetic and antimicrobial agents. Thein vivoeffect on total serum glucose concentration, cholesterol and antioxidant activity was assessed in adult male albino Wister rats and compared to the reference drug glimperide. Promising results were observed for compound 5. The histopathological study confirms that compound 5 results in significant activity with liver maintenance. The antimicrobial activities were evaluated against several bacterial strains such as Salmonella typhimurium ATCC 25566, Bacillus cereus, Escherichia coli NRRN 3008, Pseudomonas aeruginosa ATCC 10145, Staphylococcus aureus ATCC 6538and fungi such as Rhizopus oligosporus, Mucor miehei and Asperillus niger. Compounds 4 and 5 showed a good inhibition of the bacterial zone compared to the reference drug cephradine. Finally, we suggest protein targets for these drugs based on computational analysis, and infer their activities from their predicted modes of binding using molecular modeling. The molecular modeling for compounds 4 and 5 resulted in improved docking scores and hydrogen bonding. The docking studies are in good agreement with the in vitro and in vivo studies.

scholarly journals Antimicrobial Potential and Chemical Characterization of Serbian Liverwort (Porella arboris-vitae): SEM and TEM Observations

2013 ◽  
Vol 2013 ◽  
pp. 1-7 ◽  
Author(s):  
Amit Kumar Tyagi ◽  
Danka Bukvicki ◽  
Davide Gottardi ◽  
Milan Veljic ◽  
Maria Elisabetta Guerzoni ◽  
...  
Keyword(s):  
Electron Microscope ◽  
Antimicrobial Agents ◽  
Solid Phase ◽  
Chemical Characterization ◽  
Ethanol Extract ◽  
Food Preservation ◽  
Gas Chromatography Mass Spectrometry ◽  
Dilution Method ◽  
Bacterial Strains ◽  
Antimicrobial Potential

The chemical composition ofPorella arboris-vitaeextracts was determined by solid phase microextraction, gas chromatography-mass spectrometry (SPME GC-MS), and 66 constituents were identified. The dominant compounds in methanol extract ofP.arboris-vitaewereβ-caryophyllene (14.7%),α-gurjunene (10.9%),α-selinene (10.8%),β-elemene (5.6%),γ-muurolene (4.6%), and allo-aromadendrene (4.3%) and in ethanol extract,β-caryophyllene (11.8%),α-selinene (9.6%),α-gurjunene (9.4%), isopentyl alcohol (8.8%), 2-hexanol (3.7%),β-elemene (3.7%), allo-aromadendrene (3.7%), andγ-muurolene (3.3%) were the major components. In ethyl acetate extract ofP.arboris-vitae, undecane (11.3%),β-caryophyllene (8.4%), dodecane (6.4%),α-gurjunene (6%), 2-methyldecane (5.1%), hemimellitene (4.9%), and D-limonene (3.9%) were major components. The antimicrobial activity of differentP.arboris-vitaeextracts was evaluated against selected food spoilage microorganisms using microbroth dilution method. The Minimal Inhibitory Concentration (MIC) varied from 0.5 to 1.5 mg/mL and 1.25 to 2 mg/mL for yeast and bacterial strains, respectively. Significant morphological and ultrastructural alterations due to the effect of methanolic and ethanolicP.arboris-vitaeextracts onS. Enteritidis have also been observed by scanning electron microscope and transmission electron microscope, respectively. The results provide the evidence of antimicrobial potential ofP.arboris-vitaeextracts and suggest its potential as natural antimicrobial agents for food preservation.

scholarly journals Synthesis, Characterization and Preliminary Biological Evaluation of New 3 and 4-nitro Isoindoline-1, 3-dione/phthalimide Analogues

2021 ◽  
pp. 20-27
Author(s):  
Sharad Sankhe ◽  
Nitesh Chindarkar
Keyword(s):  
Antifungal Activity ◽  
Biological Activities ◽  
Biological Evaluation ◽  
Dilution Method ◽  
Agar Dilution Method ◽  
Bacterial Strains ◽  
In Vitro Antibacterial Activity ◽  
Nmr Techniques ◽  
Antibacterial And Antifungal

Aims: To synthesize new nitroisoindoline-1,3-diones analogues and evaluate their preliminary biological activities Methodology: New isoindoline-1,3-diones analogues were synthesized by coupling phthalic anhydride derivatives with appropriate aromatic amines. Newly synthesized heterocyclic compounds were evaluated for their in vitro antibacterial activity against gram-positive bacterial strains and gram-negative bacterial strains. They were also tested for their in vitro antifungal activity against fungi strains. Determination of the preliminary antibacterial and antifungal activity were investigated using agar-dilution method. The structures of newly synthesized analogues were elucidated by 1H and 13C-NMR techniques. Results: Bioassay indicated that some of the newly synthesized isoindoline-1,3-dione analogues shows moderate biological activities. Conclusion: Newly synthesized analogues can be used as antibacterial or antifungal agents on modifications.

scholarly journals Synthesis of Benzoxazole Associated Benzothiazine-4-ones and their in vitro and in silico Antimicrobial, Antioxidant Activities

2020 ◽  
Vol 33 (1) ◽  
pp. 137-150
Author(s):  
T.R. Padmini ◽  
H.M. Vagdevi ◽  
Usha Jinendra
Keyword(s):  
Antimicrobial Agents ◽  
Antioxidant Activities ◽  
Radical Scavenging ◽  
Docking Simulation ◽  
Reference Standard ◽  
Bacterial Strains ◽  
Antibacterial Screening ◽  
Pharmacokinetic Properties ◽  
Ft Ir

In present study, a series of 3-[(5-methyl-1,3-benzoxazol-2-yl)amino]-2-phenyl-2,3-dihydro-4H-1,3- benzothiazin-4-ones (6a-n) were synthesized and elucidated by elemental, FT-IR, 1H & 13C NMR and LC-MS studies. The in vitro antibacterial screening against Gram-positive bacterial strains such as B. subtilis, S. aureus, S. epidermidis and Gram-negative bacteria such as E. coli, P. aeruginosa was carried in comparison with tetracycline as reference standard. Antifungal activities against different fungal strains namely R. oryzae, A. niger, A. favus, C. albicans and S. cerevisiae have been evaluated by comparing with fluconazole as reference standard. Compounds 6b, 6c, 6e, 6j, 6m and 6n emerged as highly potent antimicrobial agents. The DPPH radical scavenging assay of the synthesized moieties showed good antioxidant potency comparable to standard ascorbic acid. The molecular docking simulation studies of all the title compounds in their active conformation analogues with target proteins (PDB ID 2XCT-antibacterial, PDB ID 1IYL-antifungal, PDB ID 2HCK- antioxidant) exhibited good binding interactions in top scoring poses. The pharmacokinetic properties prediction by ADMET descriptors and Lipinski′s rule of five endorse the properties of newly synthesized compounds to a drug molecule. The results of the docking protocols were compatible with the in vitro studies which validates the potency of the molecules.

SYNTHESIS, CHARACTERIZATION AND BIOLOGICAL EVALUATION OF 3-FORMYL INDOLE BASED SCHIFF BASES

2018 ◽  
Vol 7 (6) ◽  
Author(s):  
Singh Gurvinder ◽  
Singh Prabhsimran ◽  
Dhawan R. K.
Keyword(s):  
Antimicrobial Activity ◽  
Spectral Analysis ◽  
Schiff Bases ◽  
Antimicrobial Agents ◽  
Biological Evaluation ◽  
Fungal Strain ◽  
Bacterial Strains ◽  
Standard Drug ◽  
Gram Negative ◽  
E Coli

In order to develop new antimicrobial agents, a series of 3-formyl indole based Schiff bases were synthesized by reacting 3-formyl indole(indole-3-carboxaldehyde) with substituted aniline taking ethanol as solvent. The reaction was carried in the presence of small amount of p-toluene sulphonic acid as catalyst.All the synthesized compounds were characterized by IR, 1H-NMR spectral analysis. All the synthesized compounds were evaluated for antimicrobial activity against two gram positive bacterial strains (B. subtilisand S. aureus) and two gram negative bacterial strains (P. aeruginosaand E. coli) and one fungal strain (C. albicans). All the synthesized compounds were found to have moderate to good antimicrobial activity. The  standard drug amoxicillin, fluconazole were used for antimicrobial activity. Among the synthesized compounds, the maximum antimicrobial activity was shown by compounds GS04, GS07, GS08 and GS10.

Preliminary in Vitro Investigations on The Inhibitory Activity of The Original Dietary Supplement Oxidal® on Pathogenic Bacterial Strains

2020 ◽  
Vol 11 ◽  
pp. 37-43
Author(s):  
Prof. Teodora P. Popova ◽  
Toshka Petrova ◽  
Ignat Ignatov ◽  
Stoil Karadzhov
Keyword(s):  
Dietary Supplement ◽  
Broad Spectrum ◽  
Pathogenic Bacteria ◽  
Antimicrobial Agents ◽  
Clinical Effectiveness ◽  
Inhibitory Effect ◽  
Diffusion Method ◽  
Bacterial Strains ◽  
Microbial Strains

The antimicrobial action of the dietary supplement Oxidal® was tested using the classic Bauer and Kirby agar-gel diffusion method. Clinical and reference strains of Staphylococcus aureus and Escherichia coli were used in the studies. The tested dietary supplement showed a well-pronounced inhibitory effect against the microbial strains commensurable with that of the broad-spectrum chemotherapeutic agent Enrofloxacin and showed even higher activity than the broad spectrum antibiotic Thiamphenicol. The proven inhibitory effect of the tested dietary supplement against the examined pathogenic bacteria is in accordance with the established clinical effectiveness standards for antimicrobial agents.

Synthesis, Characterization, Antimicrobial and Antioxidant Potential of Diazenyl Chalcones

2018 ◽  
Vol 18 (10) ◽  
pp. 844-856 ◽  
Author(s):  
Harmeet Kaur ◽  
Balasubramanian Narasimhan
Keyword(s):  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Antioxidant Potential ◽  
Dilution Method ◽  
Dpph Assay ◽  
Antimicrobial Potential ◽  
Structural Conformation ◽  
Uv Visible ◽  
Tube Dilution Method

A series of diazenyl chalcones was prepared by base catalyzed Claisen-Schmidt condensation of synthesized hydroxy substituted acetophenone azo dye with various substituted aromatic/ heteroaromatic aldehydes. The structural conformation of synthesized chalcones was done by a number of physicochemical and spectral means like FTIR, UV-visible, mass, NMR spectroscopy and CHNS/O analysis. These diazenyl chalcones were assessed for their in vitro antimicrobial potential against several Gram-negative, Gram-positive bacterial and fungal strains by serial tube dilution method. The fluconazole and cefadroxil were used as standard drugs. The target compounds were also evaluated for their antioxidant potential by DPPH assay. (2E)-3-(2,4-Dichlorophenyl)-1-(4-((2,6- dihydroxyphenyl)diazenyl)phenyl)prop-2-en-1-one (C-7) had shown very good antimicrobial potential with MIC ranges from 3.79 to 15.76 μg/ml against most of the tested microorganisms. Most of the synthesized diazenyl chalcones were found to be active against B. subtilis. The (2E)-1-(5-((2-Chloro- 4-nitrophenyl)diazenyl)-2-hydroxyphenyl)-3-(2-hydroxynaphthalen-1-yl)prop-2-en-1-one (C-10) had shown high free radical-scavenging activity when compared with the ascorbic acid as the reference antioxidant.

scholarly journals Design, Synthesis and Biological Evaluation of Novel Benzothiazole Based [1,2,4]Triazolo[4,3-c]quinazoline Derivatives

2020 ◽  
Vol 32 (3) ◽  
pp. 580-586
Author(s):  
Ranjit V. Gadhave ◽  
Bhanudas S. Kuchekar
Keyword(s):  
Biological Evaluation ◽  
Bacterial Strains ◽  
Active Compounds ◽  
Design Synthesis ◽  
Structural Modifications ◽  
E Coli ◽  
Chemical Structures ◽  
Ft Ir ◽  
Antioxidant Agent

A new series of N-(benzo[d]thiazol-2-yl)-[1,2,4]triazolo[4,3-c]quinazoline-5-carboxamide derivatives were synthesized by condensation of [1,2,4]triazolo[4,3-c]quinazoline-5-carboxylate derivatives with substituted benzothiazoles. The chemical structures of the synthesized compounds were confirmed by FT-IR, MS and 1H NMR spectra. Designed triazoloquinazoline derivatives were docked with oxido-reductase enzyme (PDB Code 4h1j) and DNA gyrase enzyme (PDB Code 3g75). Based on high binding affinity score, the best compound were selected for synthesis and subjected to in vitro antioxidant and antibacterial activity. Compounds 7a and 7d were found to be most active compounds as antioxidant agent among this series when compared with ascorbic acid. Compounds 7a, 7d and 7f were found to be most active compounds as an antibacterial agents among this series when compared with ciprofloxacin against bacterial strains such as S. aureus (ATCC 25923), E. coli (ATCC 25922) and P. aeruginosa (ATCC 27853). Study revealed that the most active compounds after structural modifications can be exploited as lead molecules for other pharmacological activities such as anti-inflammatory, anticancer and antidepressant activities.

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