Design, synthesis and molecular docking of novel bipyrazolyl thiazolone scaffold as a new class of antibacterial agents

MedChemComm ◽  
2014 ◽  
Vol 5 (10) ◽  
pp. 1555-1562 ◽  
Author(s):  
Piyush N. Kalaria ◽  
Jigar A. Makawana ◽  
Shailesh P. Satasia ◽  
Dipak K. Raval ◽  
Hai-Liang Zhu
Keyword(s):  
Molecular Docking ◽  
Antibacterial Agents ◽  
Design Synthesis ◽  
New Class

Design, Synthesis, Molecular Docking and Biological Evaluation of Bromo-Pyridyl Containing 3-Chloro 2-Azetidinone Derivatives as Potential Antimycobacterial Agents

2021 ◽  
Author(s):  
Rakesh V. Kusurkar ◽  
Rahul H. Rayani ◽  
Anand G. Vala ◽  
Deepa R. Parmar ◽  
Manoj N Bhoi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Antitubercular Activity ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Dynamics Simulation ◽  
Design Synthesis ◽  
H Nmr ◽  
New Class ◽  
Lactam Ring ◽  
C Nmr

Abstract A new class of β-lactam pharmacophore series of 2-Bromo-N-[4-(2-{[2-(substituted phenyl)-3-chloro-4-oxoazetidin-1-yl] amino}-2-oxoethyl) phenyl] pyridine-4-carboxamide derivatives were designed, prepared, and screened for their antimycobacterial activities. The hydrazone derivatives were first synthesized via conventional and microwave methods, and then the β-lactam ring could be constructed via a [2+2] ketenimine cycloaddition. The structure of all synthesized compounds was characterized by FTIR, 1H NMR, 13C NMR, and Mass spectroscopy techniques. All the newly synthesized derivatives were found to be effective in inhibiting M. tuberculosis H37RV strain infection at concentrations of 12.5, 25.0, and 50.0 µg/mL using the MABA method. Amongst, the compound (6e) was found to be good potent antitubercular activity at 12.5 mg/mL concentration in comparison with the rest of the compounds using the standard therapeutic agent Streptomycin. Molecular dynamics simulation studies and Molecular docking studies have been performed against mycobacterial InhA enzyme to gain an insight into the possible mechanistic action in search of good potent antitubercular candidates.

scholarly journals Folic acid-sulfonamide conjugates as antibacterial agents: design, synthesis and molecular docking studies

RSC Advances ◽  
2020 ◽  
Vol 10 (70) ◽  
pp. 42983-42992
Author(s):  
Shabnam Shahzad ◽  
Muhammad Abdul Qadir ◽  
Mahmood Ahmed ◽  
Saghir Ahmad ◽  
Muhammad Jadoon Khan ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Folic Acid ◽  
Dihydrofolate Reductase ◽  
Antibacterial Agents ◽  
Docking Studies ◽  
Design Synthesis ◽  
Molecular Docking Studies ◽  
Dhfr Inhibitors

Dihydrofolate reductase (DHFR) inhibitors, as antibacterial agents, contain pyrimidine, pteridine, and azine moieties among many other scaffolds.

Discovery of Antibacterial Agents Inhibiting the Energy-Coupling Factor (ECF) Transporters by Structure-Based Virtual Screening

2020 ◽  
Author(s):  
Eleonora Diamanti ◽  
Inda Setyawati ◽  
Spyridon Bousis ◽  
leticia mojas ◽  
lotteke Swier ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Antibacterial Agents ◽  
Antimicrobial Agents ◽  
Energy Coupling ◽  
Coupling Factor ◽  
Design Synthesis ◽  
Screening Design ◽  
Starting Point ◽  
Wide Range ◽  
Vitamin Uptake

Here, we report on the virtual screening, design, synthesis and structure–activity relationships (SARs) of the first class of selective, antibacterial agents against the energy-coupling factor (ECF) transporters. The ECF transporters are a family of transmembrane proteins involved in the uptake of vitamins in a wide range of bacteria. Inhibition of the activity of these proteins could reduce the viability of pathogens that depend on vitamin uptake. Because of their central role in the metabolism of bacteria and their absence in humans, ECF transporters are novel potential antimicrobial targets to tackle infection. The hit compound’s metabolic and plasma stability, the potency (20, MIC Streptococcus pneumoniae = 2 µg/mL), the absence of cytotoxicity and a lack of resistance development under the conditions tested here suggest that this scaffold may represent a promising starting point for the development of novel antimicrobial agents with an unprecedented mechanism of action.<br>

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