Novel isoniazid-spirooxindole derivatives: design, synthesis, biological evaluation, in silico ADMET prediction and computational studies

2020 ◽  
Vol 1222 ◽  
pp. 128881 ◽  
Author(s):  
Mayuri A. Borad ◽  
Divya J. Jethava ◽  
Manoj N. Bhoi ◽  
Chirag N. Patel ◽  
Himanshu A. Pandya ◽  
...  
Keyword(s):  
In Silico ◽  
Biological Evaluation ◽  
Computational Studies ◽  
Design Synthesis ◽  
In Silico Admet

scholarly journals Design, Synthesis, Biological Evaluation, and Computational Studies of Novel Tri-Aryl Imidazole-Benzene Sulfonamide Hybrids as Promising Selective Carbonic Anhydrase IX and XII Inhibitors

Molecules ◽  
2021 ◽  
Vol 26 (16) ◽  
pp. 4718
Author(s):  
Lamya H. Al-Wahaibi ◽  
Bahaa G. M. Youssif ◽  
Ehab S. Taher ◽  
Ahmed H. Abdelazeem ◽  
Antar A. Abdelhamid ◽  
...  
Keyword(s):  
Proliferative Activity ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Selectivity Ratio ◽  
Computational Studies ◽  
Design Synthesis ◽  
Ca Ix ◽  
Side Pocket ◽  
Modelling Simulation ◽  
Good Agreement

A novel series of tri-aryl imidazole derivatives 5a–n carrying benzene sulfonamide moiety has been designed for their selective inhibitory against hCA IX and XII activity. Six compounds were found to be potent and selective CA IX inhibitors with the order of 5g > 5b > 5d > 5e > 5g > 5n (Ki = 0.3–1.3 μM, and selectivity ratio for hCA IX over hCA XII = 5–12) relative to acetazolamide (Ki = 0.03 μM, and selectivity ratio for hCA IX over hCA XII = 0.20). The previous sixth inhibitors have been further investigated for their anti-proliferative activity against four different cancer cell lines using MTT assay. Compounds 5g and 5b demonstrated higher antiproliferative activity than other tested compounds (with GI50 = 2.3 and 2.8 M, respectively) in comparison to doxorubicin (GI50 = 1.1 M). Docking studies of these two compounds adopted orientation and binding interactions with a higher liability to enter the active side pocket CA-IX selectively similar to that of ligand 9FK. Molecular modelling simulation showed good agreement with the acquired biological evaluation.

Design, synthesis, molecular docking, in silico ADMET profile and anticancer evaluations of sulfonamide endowed with hydrazone-coupled derivatives as VEGFR-2 inhibitors

2021 ◽  
Vol 108 ◽  
pp. 104669
Author(s):  
Asmaa M Sayed ◽  
Fatma A. Taher ◽  
Mohammad R.K. Abdel-Samad ◽  
Mohamed S.A. El-Gaby ◽  
Khaled El‐Adl ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Design Synthesis ◽  
In Silico Admet

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 Fishing Anti-Inflammatories from Known Drugs: In Silico Repurposing, Design, Synthesis and Biological Evaluation of Bisacodyl Analogues

2017 ◽  
Vol 17 (25) ◽  
Author(s):  
Maite Sylla-Iyarreta Veitia ◽  
Dany Siverio Mota ◽  
Vanessa Lerari ◽  
Marta Marin ◽  
Rosa M. Giner ◽  
...  
Keyword(s):  
In Silico ◽  
Biological Evaluation ◽  
Design Synthesis ◽  
Synthesis And Biological Evaluation
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