Identification of novel natural MurD ligase inhibitors as potential antimicrobial agents targeting Acinetobacter baumannii: In silico screening and biological evaluation

2021 ◽  
pp. 1-16
Author(s):  
Pragya Tiwari ◽  
Priyanka Sharma ◽  
Mukesh Kumar ◽  
Arti Kapil ◽  
Ethayathulla Abdul Samath ◽  
...  
Keyword(s):  
Acinetobacter Baumannii ◽  
In Silico ◽  
Antimicrobial Agents ◽  
Biological Evaluation ◽  
In Silico Screening ◽  
Murd Ligase

Novel Thiazole-Based Thiazolidinones as Potent Anti-infective Agents: In silico PASS and Toxicity Prediction, Synthesis, Biological Evaluation and Molecular Modelling

2020 ◽  
Vol 23 (2) ◽  
pp. 126-140 ◽  
Author(s):  
Christophe Tratrat
Keyword(s):  
In Silico ◽  
Antimicrobial Agents ◽  
Target Identification ◽  
Biological Evaluation ◽  
Microbial Infection ◽  
Toxicity Prediction ◽  
Discovery Studio ◽  
Bacteria And Fungi ◽  
Multiple Drugs ◽  
Antibacterial And Antifungal

Aims and Objective: The infectious disease treatment remains a challenging concern owing to the increasing number of pathogenic microorganisms associated with resistance to multiple drugs. A promising approach for combating microbial infection is to combine two or more known bioactive heterocyclic pharmacophores in one molecular platform. Herein, the synthesis and biological evaluation of novel thiazole-thiazolidinone hybrids as potential antimicrobial agents were dissimilated. Materials and Methods: The preparation of the substituted 5-benzylidene-2-thiazolyimino-4- thiazolidinones was achieved in three steps from 2-amino-5-methylthiazoline. All the compounds have been screened in PASS antibacterial activity prediction and in a panel of bacteria and fungi strains. Minimum inhibitory concentration and minimum bacterial concentration were both determined by microdilution assays. Molecular modeling was conducted using Accelrys Discovery Studio 4.0 client. ToxPredict (OPEN TOX) and ProTox were used to estimate the toxicity of the title compounds. Results: PASS prediction revealed the potentiality antibacterial property of the designed thiazolethiazolidinone hybrids. All tested compounds were found to kill and to inhibit the growth of a vast variety of bacteria and fungi, and were more potent than the commercial drugs, streptomycin, ampicillin, bifomazole and ketoconazole. Further, in silico study was carried out for prospective molecular target identification and revealed favorable interaction with the target enzymes E. coli MurB and CYP51B of Aspergillus fumigatus. Toxicity prediction revealed that none of the active compounds was found toxic. Conclusion: Substituted 5-benzylidene-2-thiazolyimino-4-thiazolidinones, endowing remarkable antibacterial and antifungal properties, were identified as a novel class of antimicrobial agents and may find a potential therapeutic use to eradicate infectious diseases.

Synthesis, biological evaluation and in silico study of bis-thiourea derivatives as anticancer, antimalarial and antimicrobial agents

2017 ◽  
Vol 26 (12) ◽  
pp. 3136-3148 ◽  
Author(s):  
Ratchanok Pingaew ◽  
Nujarin Sinthupoom ◽  
Prasit Mandi ◽  
Veda Prachayasittikul ◽  
Rungrot Cherdtrakulkiat ◽  
...  
Keyword(s):  
In Silico ◽  
Antimicrobial Agents ◽  
Biological Evaluation ◽  
Thiourea Derivatives ◽  
In Silico Study

Synthesis, characterization, biological evaluation and in silico screening of oxadiazinanones

2012 ◽  
Vol 22 (7) ◽  
pp. 3085-3095 ◽  
Author(s):  
Mehtab Parveen ◽  
Akhtar Ali ◽  
Mahboob Alam ◽  
Asad U. Khan ◽  
Anis Ahmad
Keyword(s):  
In Silico ◽  
Biological Evaluation ◽  
In Silico Screening

In silico screening and biological evaluation of inhibitors of Src-SH3 domain interaction with a proline-rich ligand

2008 ◽  
Vol 18 (3) ◽  
pp. 1217-1222 ◽  
Author(s):  
Noor Atatreh ◽  
Cvetan Stojkoski ◽  
Phillippa Smith ◽  
Grant W. Booker ◽  
Caroline Dive ◽  
...  
Keyword(s):  
In Silico ◽  
Sh3 Domain ◽  
Biological Evaluation ◽  
Domain Interaction ◽  
In Silico Screening

scholarly journals New Urea Derivatives as Potential Antimicrobial Agents: Synthesis, Biological Evaluation, and Molecular Docking Studies

Antibiotics ◽  
2019 ◽  
Vol 8 (4) ◽  
pp. 178 ◽  
Author(s):  
Mahadev Patil ◽  
Anurag Noonikara-Poyil ◽  
Shrinivas D. Joshi ◽  
Shivaputra A. Patil ◽  
Siddappa A. Patil ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Growth Inhibition ◽  
Acinetobacter Baumannii ◽  
Antimicrobial Agents ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Bacterial Strains ◽  
Binding Interaction ◽  
Urea Derivatives ◽  
Molecular Docking Studies

A series of new urea derivatives, containing aryl moieties as potential antimicrobial agents, were designed, synthesized, and characterized by 1H NMR, 13C NMR, FT-IR, and LCMS spectral techniques. All newly synthesized compounds were screened in vitro against five bacterial strains (Escherichia coli, Klebsiella pneumoniae, Acinetobacter baumannii, Pseudomonas aeruginosa, and Staphylococcus aureus) and two fungal strains (Candida albicans and Cryptococcus neoformans). Variable levels of interaction were observed for these urea derivatives. However, and of major importance, many of these molecules exhibited promising growth inhibition against Acinetobacter baumannii. In particular, to our delight, the adamantyl urea adduct 3l demonstrated outstanding growth inhibition (94.5%) towards Acinetobacter baumannii. In light of this discovery, molecular docking studies were performed in order to elucidate the binding interaction mechanisms of the most active compounds, as reported herein.

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