Thiazole-5-Carboxylic Acid Derivatives as Potent Xanthine Oxidase Inhibitors: Design, Synthesis, in Vitro Evaluation and Molecular Modeling Studies

2016 ◽  
Author(s):  
Gurinder Kaur ◽  
jatinder vir singh jeeta ◽  
Preet Mohinder Singh Bedi ◽  
Harbinder Singh
Keyword(s):  
Molecular Modeling ◽  
Carboxylic Acid ◽  
Xanthine Oxidase ◽  
Design Synthesis ◽  
Modeling Studies ◽  
Xanthine Oxidase Inhibitors ◽  
Molecular Modeling Studies

Design, synthesis, evaluation and molecular modeling studies of some novel N-substituted piperidine-3-carboxylic acid derivatives as potential anticonvulsants

2018 ◽  
Vol 27 (4) ◽  
pp. 1206-1225 ◽  
Author(s):  
Ankit Seth ◽  
Piyoosh A. Sharma ◽  
Avanish Tripathi ◽  
Priyanka K. Choubey ◽  
Pavan Srivastava ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Carboxylic Acid ◽  
Design Synthesis ◽  
Modeling Studies ◽  
Molecular Modeling Studies

p-Trifluoroacetophenone Oxime Ester Derivatives: Synthesis, Antimicrobial and Cytotoxic Evaluation and Molecular Modeling Studies

2020 ◽  
Vol 17 (2) ◽  
pp. 169-183 ◽  
Author(s):  
İrem Bozbey ◽  
Suat Sari ◽  
Emine Şalva ◽  
Didem Kart ◽  
Arzu Karakurt
Keyword(s):  
Molecular Modeling ◽  
Neuroblastoma Cell ◽  
Neuroblastoma Cells ◽  
Cytotoxic Agents ◽  
Human Neuroblastoma Cell ◽  
Human Neuroblastoma ◽  
Modeling Studies ◽  
Broth Microdilution Method ◽  
Molecular Modeling Studies

Background: Azole antifungals are among the first-line drugs clinically used for the treatment of systemic candidiasis, a deadly type of fungal infection that threatens mostly immunecompromised and hospitalized patients. Some azole derivatives were also reported to have antiproliferative effects on cancer cells. Objective: In this study, 1-(4-trifluoromethylphenyl)-2-(1H-imidazol-1-yl)ethanone (3), its oxime (4), and a series of its novel oxime ester derivatives (5a-v) were synthesized and tested for their in vitro antimicrobial activities against certain ATCC standard strains of Candida sp. fungi and bacteria. The compounds were also tested for their cytotoxic effects against mouse fibroblast and human neuroblastoma cell lines. Molecular modeling studies were performed to provide insights into their possible mechanisms for antifungal and antibacterial actions. Methods: The compounds were synthesized by the reaction of various oximes with acyl chlorides. Antimicrobial activity of the compounds was determined according to the broth microdilution method. For the determination of cytotoxic effect, we used MTS assay. Molecular docking and QM/MM studies were performed to predict the binding mechanisms of the active compounds in the catalytic site of C. albicans CYP51 (CACYP51) and S. aureus flavohemoglobin (SAFH), the latter of which was created via homology modeling. Results: 5d, 5l, and 5t showed moderate antifungal activity against C. albicans, while 3, 5c, and 5r showed significant antibacterial activity against Staphylococcus aureus and Pseudomonas aeruginosa. Most of the compounds showed approximately 40-50% inhibition against the human neuroblastoma cells at 100 µM. In this line, 3 was the most potent with an IC50 value of 82.18 μM followed by 5a, 5o, and 5t. 3 and 5a were highly selective to the neuroblastoma cells. Molecular modelling results supported the hypothesis that our compounds were inhibitors of CAYP51 and SAFH. Conclusion: This study supports that oxime ester derivatives may be used for the development of new antimicrobial and cytotoxic agents.

New quinoxalin‐1,3,4‐oxadiazole derivatives: Synthesis, characterization, in vitro biological evaluations, and molecular modeling studies

2021 ◽  
Author(s):  
Roghieh Mirzazadeh ◽  
Mohammad S. Asgari ◽  
Ebrahim Barzegari ◽  
Keyvan Pedrood ◽  
Maryam Mohammadi‐Khanaposhtani ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Modeling Studies ◽  
Oxadiazole Derivatives ◽  
Molecular Modeling Studies

scholarly journals Design, synthesis, antimicrobial activity and molecular modeling studies of novel benzofuroxan derivatives against Staphylococcus aureus

2009 ◽  
Vol 17 (8) ◽  
pp. 3028-3036 ◽  
Author(s):  
Salomão Dória Jorge ◽  
Andrea Masunari ◽  
Carlota Oliveira Rangel-Yagui ◽  
Kerly Fernanda Mesquita Pasqualoto ◽  
Leoberto Costa Tavares
Keyword(s):  
Staphylococcus Aureus ◽  
Antimicrobial Activity ◽  
Molecular Modeling ◽  
Design Synthesis ◽  
Modeling Studies ◽  
Molecular Modeling Studies

Structure-Based Design, Synthesis and Molecular Modeling Studies of Thiazolyl Urea Derivatives as Novel Anti-Parkinsonian Agents

2012 ◽  
Vol 8 (6) ◽  
pp. 1057-1068
Author(s):  
Faizul Azam ◽  
Medapati Vijaya Vara Prasad ◽  
Neelaveni Thangavel ◽  
Anil Kumar Shrivastava ◽  
Govind Mohan
Keyword(s):  
Molecular Modeling ◽  
Urea Derivatives ◽  
Design Synthesis ◽  
Modeling Studies ◽  
Molecular Modeling Studies

Design, synthesis, cytotoxicity and molecular modeling studies of some novel fluorinated pyrazole-based heterocycles as anticancer and apoptosis-inducing agents

2018 ◽  
Vol 23 (1) ◽  
pp. 165-181 ◽  
Author(s):  
Eman A. Fayed ◽  
Sally I. Eissa ◽  
Ashraf H. Bayoumi ◽  
Nirvana A. Gohar ◽  
Ahmed B. M. Mehany ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Design Synthesis ◽  
Modeling Studies ◽  
Molecular Modeling Studies ◽  
Apoptosis Inducing Agents

2‐Mercapto Benzthiazole Coupled Benzyl Triazoles as New COX‐2 Inhibitors: Design, Synthesis, Biological Testing and Molecular Modeling Studies

2019 ◽  
Vol 4 (37) ◽  
pp. 11081-11092
Author(s):  
Satyanarayana Yatam ◽  
Surender Singh Jadav ◽  
Krishna Prasadh Gundla ◽  
Kalyani Paidikondala ◽  
Ashok Reddy Ankireddy ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Biological Testing ◽  
Design Synthesis ◽  
Modeling Studies ◽  
Molecular Modeling Studies ◽  
Cox 2 ◽  
Cox 2 Inhibitors
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