scholarly journals Evalution and Molecular Docking of Benzimidazole and its Derivatives as a Potent Antibacterial Agent

2019 ◽  
Vol 12 (04) ◽  
pp. 1835-1847
Author(s):  
Kamatchi Chandrasekar ◽  
Bhawani Kumar ◽  
Arunkumar Saravanan ◽  
Ayush Victor ◽  
Saranya Sivaraj ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Minimum Inhibitory Concentration ◽  
In Silico ◽  
Topoisomerase Ii ◽  
Inhibitory Concentration ◽  
Clinical Isolates ◽  
Gram Positive ◽  
Gram Negative ◽  
Antibiotic Susceptibility Test

The study was performed to identify a potent antibacterial benzimidazole derivative using in vitro and in silico techniques. Benzimidazole and its derivatives were synthesized by reflux process. The derivatives were screened for antibiotic susceptibility test (AST) and minimum inhibitory concentration (MIC) against Gram-negative and Gram-positive clinical isolates and compared with the positive control Norfloxacin. Insilico molecular docking was performed to screen the binding potential of the derivatives with target enzymes topoisomerase II /DNA gyraseof Escherichia coli (E.coli) and Staphylococcus aureus (S.aureus) along with the control Norfloxacin.Totally fifty-four isolates were screened for antimicrobial supectibility test (AST) and minimum inhibitory concentration (MIC) and 35 clinical isolates of Gram-negative showed 86% resistance to Norfloxacin and 19 isolates of Gram-positive showed 90% resistance to Norfloxacin. However, these isolates were found to be sensitive to 1-(4-((1H–benzimidazol-1-yl) methylamino) phenyl) ethanone (3) (C2), and 2-methyl-1H-benzimidazole (C4) compounds, with MIC ranges from 6.25- 12.5 µg/ml. Molecular docking analysis revealed that the compound C2 exhibited better binding affinity towards topoisomerase II / DNA gyrase of E.coli and S.aureus when compared with C4 and control Norfloxacin. The antibacterial activity of these may due to the inactivation of these enzymes which is supported by the MIC results.The obtained in vitro and in silico results suggested that C2 showed better antimicrobial activity.

scholarly journals Anti-TB Evaluation of Novel 2,3-Dihydroquinazolin-4(1H)-Ones and in Silico Studies of The Active Compounds

2021 ◽  
Author(s):  
Apurba Dutta ◽  
Priyanka Trivedi ◽  
Dipshikha Gogoi ◽  
Pankaj Chetia ◽  
Vinita Chaturvedi ◽  
...  
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Molecular Docking ◽  
Minimum Inhibitory Concentration ◽  
Active Site ◽  
In Silico ◽  
Inhibitory Concentration ◽  
Acyl Carrier Protein ◽  
Carrier Protein ◽  
In Silico Studies

Abstract In vitro anti-tubercular activity of a series of 15 novel 2,3-dihydroquinazolin-4(1H)-one analogues were evaluated against Mycobacterium tuberculosis H37Ra (ATCC 25177 strain). Among the series, seven compounds showed moderate to good anti-TB activity with minimum inhibitory concentration (MIC) values ranging from 25.0-12.5 μg/mL. Further, in silico experiments were carried out to identify the probable ligand-protein interaction. Molecular docking of the target compounds into the active site of enzymes 1DQY Antigen 85C from Mycobacterium Tuberculosis and 2NSD Enoyl Acyl Carrier Protein Reductase reveals notable information on the possible binding interactions.

scholarly journals In vitro activity of tigecycline against 313 Gram-positive and Gram-negative clinical isolates

2010 ◽  
Vol 25 (1) ◽  
Author(s):  
Elisabetta Maioli ◽  
Erika Coppo ◽  
Ramona Barbieri ◽  
Elisabetta Canepa ◽  
Laura Gualco ◽  
...  
Keyword(s):  
Vitro Activity ◽  
Clinical Isolates ◽  
In Vitro Activity ◽  
Gram Positive ◽  
Gram Negative

scholarly journals Bacterial Cellulose Containing Combinations of Antimicrobial Peptides with Various QQ Enzymes as a Prototype of an “Enhanced Antibacterial” Dressing: In Silico and In Vitro Data

Pharmaceutics ◽  
2020 ◽  
Vol 12 (12) ◽  
pp. 1155
Author(s):  
Aysel Aslanli ◽  
Ilya Lyagin ◽  
Nikolay Stepanov ◽  
Denis Presnov ◽  
Elena Efremenko
Keyword(s):  
Antimicrobial Peptides ◽  
Bacterial Cellulose ◽  
In Silico ◽  
Antimicrobial Agents ◽  
Penicillin Acylase ◽  
Signal Molecules ◽  
Bacterial Cells ◽  
Gram Positive ◽  
Gram Negative

To improve the action of already in use antibiotics or new antimicrobial agents against different bacteria, the development of effective combinations of antimicrobial peptides (AMPs) with enzymes that can quench the quorum (QQ) sensing of bacterial cells was undertaken. Enzymes hydrolyzing N-acyl homoserine lactones (AHLs) and peptides that are signal molecules of Gram-negative and Gram-positive bacterial cells, respectively, were estimated as “partners” for antibiotics and antimicrobial peptides in newly designed antimicrobial–enzymatic combinations. The molecular docking of six antimicrobial agents to the surface of 10 different QQ enzyme molecules was simulated in silico. This made it possible to choose the best variants among the target combinations. Further, bacterial cellulose (BC) was applied as a carrier for uploading such combinations to generally compose prototypes of effective dressing materials with morphology, providing good absorbance. The in vitro analysis of antibacterial activity of prepared BC samples confirmed the significantly enhanced efficiency of the action of AMPs (including polymyxin B and colistin, which are antibiotics of last resort) in combination with AHL-hydrolyzing enzymes (penicillin acylase and His6-tagged organophosphorus hydrolase) against both Gram-negative and Gram-positive cells.

In vitro Activity of Biapenem against Recent Gram-Negative and Gram-Positive Clinical Isolates

Chemotherapy ◽  
1997 ◽  
Vol 43 (6) ◽  
pp. 393-399 ◽  
Author(s):  
Giovanni Bonfiglio ◽  
Giuseppa Maccarone ◽  
Maria Lina Mezzatesta ◽  
Angela Privitera ◽  
Vincenzo Carciotto ◽  
...  
Keyword(s):  
Vitro Activity ◽  
Clinical Isolates ◽  
In Vitro Activity ◽  
Gram Positive ◽  
Gram Negative

scholarly journals Antibacterial Activities of 5-Nitro-2-uryl and 5-Nitro-2-Imidazolyl Derivatives of 1,3,4-Thiadiazole

2019 ◽  
Vol 4 (2) ◽  
Author(s):  
Mohammad Hassan Moshafi ◽  
Ali Peymani ◽  
Alireza Foroumadi ◽  
Mohammad Reza Zabihi ◽  
Farzad Doostishoar
Keyword(s):  
Minimum Inhibitory Concentration ◽  
Antimicrobial Agents ◽  
Inhibitory Concentration ◽  
Positive Control ◽  
Klebsiella Pneumonia ◽  
Bacterial Strains ◽  
Antibacterial Effects ◽  
Gram Positive ◽  
Gram Negative ◽  
Derivatives Of

Introduction: Nitrofurans and nitroimidazoles are broad-spectrum antimicrobial agents, which affect the microbial DNA. The aim of the present study was to evaluate the new derivatives of these two groups of antimicrobials against certain Gram-positive and Gram-negative bacterial strains. Materials and Methods: Seven new derivatives of nitrofurans and nitroimidazoles were synthesized, and 6.4 mg of each derivative was dissolved in dimethyl sulfoxide. Then, 8 serial dilutions (0.5, 1, 2, 4, 8, 16, 32, and 64 μg/ml) of each derivative was prepared using Muller-Hinton broth, and the minimum inhibitory concentration for each derivative was measured and compared to ciprofloxacin (standard). Results: All the derivatives had no antibacterial effects against Gram-negative bacteria (minimum inhibitory concentration > 64 μg/ml); only 2-(5-nitro-2-furyl)-5-(n-pentylsulfunyl)-1,3,4-thiadiazole exhibited mild antibacterial effects against Klebsiella pneumonia (minimum inhibitory concentration of 16-32 μg/ml). The antibacterial effects of the derivatives against Gram-positive bacteria also showed variations from complete inhibition of the growth of Staphylococcus epidermidis and Bacillus subtilis (minimum inhibitory concentration < 0.5 μg/ml) by 2-(5-nitro-2-furyl)-5-(n-buthylthio)-1,3,4-thiadiazole to no inhibition of S. epidermidis and streptococcus pyogenes. Conclusion: These compounds have weak antibacterial effects; only two derivatives showed antibacterial effects similar to that of the positive control.

scholarly journals IN VITRO AND IN SILICO ANTIBACTERIAL ACTIVITY OF 1.5-BIS (3’-ETHOXY-4’-HYDROXYPHENYL)-1-4-PENTADIENE-3-ONE

2018 ◽  
Vol 10 (5) ◽  
pp. 70
Author(s):  
Agus Purwanggana ◽  
Esti Mumpuni ◽  
Esti Mulatsari
Keyword(s):  
Escherichia Coli ◽  
Staphylococcus Aureus ◽  
Antibacterial Activity ◽  
Minimum Inhibitory Concentration ◽  
Staphylococcus Epidermidis ◽  
In Silico ◽  
Inhibitory Concentration ◽  
Inhibition Zone ◽  
Antibacterial Study

Objective: The main objective of this research were screened in vitro and in silico of 1,5-bis (3'-ethoxy-4'-hydroxyphenyl)-1,4-pentadiene-3-one as potential antibacterial agents.Methods: The in vitro antibacterial study was carried against Staphylococcus aureus, Staphylococcus epidermidis (gram positive) and Escherichia coli, Salmonella thypi (gram negative) using broth dilution method to determine Minimum Inhibitory Concentration (MIC), disc diffusion method to determine the diameter of inhibition zone. In silico antibacterial study was carried using computational software Protein-Ligand ANT System (PLANTS), computational docking was carried using receptor with Protein Data Bank (PDB) file 3MZD. The structures were optimized prior docking using YASARA, and MarvinSketch. The results of antibacterial testing were compared to two positive control drugs i. e amoxicillin and cefadroxil.Results: In vitro evaluation showed that 1,5-bis (3'-ethoxy-4'-hydroxyphenyl)-1,4-pentadiene-3-one has a better antibacterial activity than amoxicillin and cefadroxil with a Minimum Inhibitory Concentration (MIC) of 0.15 ppm and diameter of inhibition zone of 11.27±0.31, 11.35±0.39, 11.25±0.33, and 11.05±0.45 mm in Staphylococcus aureus, Staphylococcus epidermidis, Escherichia coli, and Salmonella thypi, respectively. These results in line with in silico evaluation that showed 1,5-bis (3'-ethoxy-4'-hydroxyphenyl)-1,4-pentadiene-3-one has more negative docking score than amoxicillin, cefadroxil, and cloxacillin acyl as a native ligand on the 3MZD receptor.Conclusion: This results obtained in this research work were 1,5-bis (3'-ethoxy-4'-hydroxyphenyl)-1,4-pentadiene-3-one compound potential as an antibacterial agent. 

Sign in / Sign up

Export Citation Format

Share Document