A novel method for the synthesis and characterization of 10-hexyl-3-(1-hexyl-4, 5-diphenyl-1H-imidazol-2-yl)-10H-phenothiazine: DFT computational, in vitro anticancer and in silico molecular docking studies

2020 ◽  
Author(s):  
J. Irshad Ahamed ◽  
Mariamichael F. Valan ◽  
Kamalarajan Pandurengan ◽  
Paul Agastian ◽  
Babu Venkatadri ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Studies ◽  
Synthesis And Characterization ◽  
Molecular Docking Studies ◽  
Novel Method ◽  
In Silico Molecular Docking

scholarly journals Acetylcholinesterase Choline-Based Ionic Liquid Inhibitors: In Vitro and in Silico Molecular Docking Studies

ACS Omega ◽  
2018 ◽  
Vol 3 (12) ◽  
pp. 17145-17154 ◽  
Author(s):  
Filipa Siopa ◽  
Raquel F. M. Frade ◽  
Ana Diniz ◽  
Joana M. Andrade ◽  
Marisa Nicolai ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Molecular Docking ◽  
In Silico ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
In Silico Molecular Docking

In vitro antioxidant, antiinflammatory and in silico molecular docking studies of thiosemicarbazones

2017 ◽  
Vol 1145 ◽  
pp. 160-169 ◽  
Author(s):  
G.R. Subhashree ◽  
J. Haribabu ◽  
S. Saranya ◽  
P. Yuvaraj ◽  
D. Anantha Krishnan ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
In Silico Molecular Docking

Synthesis and In-silico identification of new bioactive 1,3,4-oxadiazole tagged 2,3-dihydroimidazo[1,2-a]pyridine derivatives

2020 ◽  
Vol 16 ◽  
Author(s):  
Bhagwat S. Jadhav ◽  
Vipul P. Purohit ◽  
Ramesh S. Yamgar ◽  
Rajesh S. Kenny ◽  
Suraj N. Mali ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
In Silico ◽  
Antitubercular Activity ◽  
Docking Studies ◽  
Pyridine Derivatives ◽  
Molecular Docking Studies ◽  
New Class ◽  
In Silico Molecular Docking

Background: Tuberculosis (TB) continues to be the most threatening cause of death in recent years. There is urgent need of search more potent, less toxic antitubercular agents. Methods: A set of five new 1,3,4-oxadiazolyl-imidazo-1,2-pyridine derivatives (4a-4e) was synthesized and screened invitro for their antibacterial activity against Mycobacterium tuberculosis (H37 RV strain) ATCC No-27294. Results: Compound 4b displayed potent antitubercular activity at MIC 6.25 µg/mL. In-silico molecular docking studies were performed for evaluation of the binding patterns of compounds 4a-4e in the binding site of proteins like, Pantothenate synthatase and enoyl acyl reductase inhibitor. The outcomes of the in- vitro antitubercular studies were in well agreement with the molecular docking studies. These newly synthesized compounds were found to have good ADMET profile. We also explored possible anticancer activity using in-silico methods. Conclusion: These results shows that readily synthesized 1,3,4-oxadiazolyl-imidazo-1,2-pyridine derivatives (4a-4e) are attracting new class of potent anti-TB targets as well as possible anticancer activity that worth additional opportunities for improvements.

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