Imino isatin derivatives; synthesis, in silico molecular dynamic study over monoamine oxidase B, ADME prediction, and in vitro cytotoxicity evaluation

2021 ◽  
Author(s):  
Samaneh Ahmadi ◽  
Homa Azizian ◽  
Javad Azizian
Keyword(s):  
Monoamine Oxidase ◽  
Molecular Dynamic ◽  
In Silico ◽  
In Vitro Cytotoxicity ◽  
Dynamic Study ◽  
Monoamine Oxidase B ◽  
Adme Prediction ◽  
Molecular Dynamic Study ◽  
Isatin Derivatives

New role for crinamine as a potent, safe and selective inhibitor of human monoamine oxidase B: In vitro and in silico pharmacology and modeling

2020 ◽  
Vol 248 ◽  
pp. 112305 ◽  
Author(s):  
D. Naidoo ◽  
A. Roy ◽  
L. Poštová Slavětínská ◽  
J.C. Chukwujekwu ◽  
S. Gupta ◽  
...  
Keyword(s):  
Monoamine Oxidase ◽  
In Silico ◽  
Selective Inhibitor ◽  
Monoamine Oxidase B

The Design and Evaluation of a Novel Monoamine Oxidase B Inhibitor Through in Silico Approach

2019 ◽  
Vol 10 (02) ◽  
Author(s):  
Hasanain Abdulhameed Odhar ◽  
Safaa Muhsen Kareem ◽  
Mohammed Ridha A Alhaideri ◽  
Mohammed Abbas Hasan ◽  
Werner J Geldenhuys
Keyword(s):  
Monoamine Oxidase ◽  
In Silico ◽  
Neuroprotective Effect ◽  
Monoamine Oxidase B ◽  
Peroxisome Proliferator ◽  
Peroxisome Proliferator Activated Receptor ◽  
Mao B ◽  
Age Related ◽  
Novel Scaffold

Parkinson’s disease is an age related neurodegenerative disease. Pioglitazone is a Peroxisome proliferator-activated receptor gamma agonist that has been shown to display a neuroprotective effect in parkinsonian models (1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine treated mice). This effect was partially attributed to the ability of thiazolidinedione (TZD) moiety in Pioglitazone to selectively inhibit monoamine oxidase B (MAO-B) enzyme. In the current study, we screened several thiazolidine containing compounds against MAO-B enzyme both in silico and in vitro. Based on the resulted data and information from previous literatures, we were able to design a novel scaffold for MAO-B inhibitors. This scaffold (compound 5482440) was able to inhibit MAO-B enzyme with IC50 value of 1.447 μM. Structure-based virtual analysis showed that this compound was able to participate in water-bridge formation and obtain an extended conformation within MAO-B active site.

4-Oxobenzo[d]1,2,3-triazin-pyridinium-phenylacetamide derivatives as new anti-Alzheimer agents: design, synthesis, in vitro evaluation, molecular modeling, and molecular dynamic study

2020 ◽  
Vol 31 (3) ◽  
pp. 999-1012 ◽  
Author(s):  
Fahimeh Hosseini ◽  
Maryam Mohammadi-Khanaposhtani ◽  
Homa Azizian ◽  
Ali Ramazani ◽  
Maliheh Barazandeh Tehrani ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Molecular Dynamic ◽  
Dynamic Study ◽  
Design Synthesis ◽  
In Vitro Evaluation ◽  
Molecular Dynamic Study

Novel multi-target directed ligands based on annelated xanthine scaffold with aromatic substituents acting on adenosine receptor and monoamine oxidase B. Synthesis, in vitro and in silico studies

2019 ◽  
Vol 27 (7) ◽  
pp. 1195-1210 ◽  
Author(s):  
Michał Załuski ◽  
Jakub Schabikowski ◽  
Miriam Schlenk ◽  
Agnieszka Olejarz-Maciej ◽  
Bartłomiej Kubas ◽  
...  
Keyword(s):  
Monoamine Oxidase ◽  
Adenosine Receptor ◽  
In Silico ◽  
Monoamine Oxidase B ◽  
In Silico Studies
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