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

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.

Imino‐2H‐chromene based derivatives as potential anti‐Alzheimer’s agents: Design, synthesis, biological evaluation and in silico study

2021 ◽  
Author(s):  
Mahshid Attarroshan ◽  
Omidreza Firuzi ◽  
Aida Iraji ◽  
Shahrzad Sharifi ◽  
Marjan Tavakkoli ◽  
...  
Keyword(s):  
In Silico ◽  
Biological Evaluation ◽  
Design Synthesis ◽  
In Silico Study

scholarly journals Synthesis, Molecular Docking and Evaluation of Library of 3-Mercapto-1,2,4-Triazole Derivatives as Antimicrobial Agents

2021 ◽  
Vol 33 (12) ◽  
pp. 3039-3046
Author(s):  
Swarnagowri Nayak ◽  
Santosh L. Gaonkar ◽  
Sushruta S. Hakkimane ◽  
Swapna B ◽  
Nitinkumar S. Shetty
Keyword(s):  
Antimicrobial Activity ◽  
Molecular Docking ◽  
In Silico ◽  
Structural Modification ◽  
Antimicrobial Agents ◽  
Antifungal Drugs ◽  
Aromatic Acids ◽  
Triazole Derivatives ◽  
In Silico Study ◽  
Antibacterial And Antifungal

Due to the increasing microbial resistance to antibacterial and antifungal drugs, the development of new antimicrobial agents is an urgent priority. In search of newer antimicrobial agents, a series of 4,5-disubstituted-3-mercapto-1,2,4-triazole derivatives were synthesized from aromatic acids and substituted isothiocyanates. The in silico study was performed to study the binding interactions of the synthesized compounds with the active pocket of CYP51. Among the synthesized 3-mercapto-triazole derivatives, compounds 6r, 6s and 6u exhibited promising antimicrobial activity comparable to standard drugs. The results suggested that the structural modification to 3-mercapto-1,2,4-triazole derivatives could lead to promising antimicrobial scaffolds.

Preparation and biological evaluation of 99mTc N-histamine as a model for brain imaging: in silico study and preclinical evaluation

2018 ◽  
Vol 106 (3) ◽  
pp. 229-238 ◽  
Author(s):  
M. H. Sanad ◽  
Alhussein A. Ibrahim
Keyword(s):  
Reaction Time ◽  
Brain Imaging ◽  
In Silico ◽  
Radiochemical Purity ◽  
Biological Evaluation ◽  
Preclinical Evaluation ◽  
Biodistribution Studies ◽  
In Silico Study ◽  
Substrate Ph

AbstractIn the present work, [99mTc]N-histamine has been labeled using [99mTc≡N]2+core. Factors such as, amount of substrate, pH, reaction temperature,in vitrostability and reaction time, have been systematically studied to optimize high radiochemical purity (>99±0.3). Biodistribution studies indicate the suitability of [99mTc]N-histamine as a novel tracer to image brain. The complex of [99mTc]N-histamine may be considered a highly selective radiotracer for brain imaging.

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