In Silico and Biological Evaluation of N ‐(2‐methoxyphenyl) Substituted Pyrazoles Accessed via a Sonochemical Method

2021 ◽  
Vol 6 (4) ◽  
pp. 788-797
Author(s):  
Mandava Venkata Basaveswara Rao ◽  
Bodapati Veera Durga Rao ◽  
Suryadevara Vijaya Vardhini ◽  
A. V. D. Nagendra Kumar ◽  
Dhilli Rao Gorja ◽  
...  
Keyword(s):  
In Silico ◽  
Biological Evaluation ◽  
Sonochemical Method ◽  
Substituted Pyrazoles

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.

Stereoisomers of oseltamivir – synthesis, in silico prediction and biological evaluation

2017 ◽  
Vol 15 (8) ◽  
pp. 1828-1841 ◽  
Author(s):  
Viktória Hajzer ◽  
Roman Fišera ◽  
Attila Latika ◽  
Július Durmis ◽  
Jakub Kollár ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
In Silico ◽  
Quantum Chemical ◽  
Biological Evaluation ◽  
In Silico Prediction ◽  
Antiviral Activities

Three diastereoisomers of oseltamivir were synthesized, their properties predicted by quantum-chemical calculations and their antiviral activities evaluated.

scholarly journals Synthesis, biological evaluation and in silico ADME predictions of some new coumarin-acetamide derivatives as potent anti-inflammatory agents

2021 ◽  
Vol 0 (0) ◽  
pp. 0-0
Author(s):  
Mohammed Elbastawesy ◽  
Martha Morcoss ◽  
Mostafa H. Abdelrahman ◽  
Bahaa Youssif ◽  
Alaa Hayallah
Keyword(s):  
In Silico ◽  
Biological Evaluation ◽  
Anti Inflammatory

β-CD-catalyzed multicomponent domino reaction: synthesis, characterization, in silico molecular docking and biological evaluation of pyrano[2,3-d]-pyrimidinone derivatives

2018 ◽  
Vol 44 (10) ◽  
pp. 6119-6136 ◽  
Author(s):  
Asha V. Chate ◽  
Ravindra M. Dongre ◽  
Mahadeo K. Khaire ◽  
Giribala M. Bondle ◽  
Jaiprakash N. Sangshetti ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Biological Evaluation ◽  
Domino Reaction ◽  
Reaction Synthesis ◽  
In Silico Molecular Docking
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