Design, synthesis, biological activity, molecular docking, and molecular dynamics of novel benzimidazole derivatives as potential AChE/MAO‐B dual inhibitors

2021 ◽  
Author(s):  
Derya Osmaniye ◽  
Asaf E. Evren ◽  
Begüm N. Sağlık ◽  
Serkan Levent ◽  
Yusuf Özkay ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Biological Activity ◽  
Molecular Docking ◽  
Benzimidazole Derivatives ◽  
Design Synthesis ◽  
Mao B ◽  
Dual Inhibitors

scholarly journals Design, Synthesis, Molecular Docking and Antibacterial Screening of Some Quinolone Compounds

Proceedings ◽  
2019 ◽  
Vol 29 (1) ◽  
pp. 2
Author(s):  
Lucia Pintilie ◽  
Constantin Tanase ◽  
Elena Mihai ◽  
Maria Maganu ◽  
Miron Teodor Caproiu
Keyword(s):  
Biological Activity ◽  
Molecular Docking ◽  
Design Synthesis ◽  
Antibacterial Screening ◽  
Antibacterial Spectrum ◽  
Broad Antibacterial Spectrum

Drugs belonging to the quinolone compounds are characterized by a quicker biological activity and a broad antibacterial spectrum [1–4]. [...]

New pyrazolopyrimidine derivatives with anticancer activity: Design, synthesis, PIM-1 inhibition, molecular docking study and molecular dynamics

2020 ◽  
Vol 100 ◽  
pp. 103944
Author(s):  
John N. Philoppes ◽  
Mohammed A. Khedr ◽  
Marwa H.A. Hassan ◽  
Gehan Kamel ◽  
Phoebe F. Lamie
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Anticancer Activity ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Design Synthesis ◽  
Activity Design

scholarly journals Development of Dual Inhibitors against Alzheimer’s Disease Using Fragment-Based QSAR and Molecular Docking

2014 ◽  
Vol 2014 ◽  
pp. 1-12 ◽  
Author(s):  
Manisha Goyal ◽  
Jaspreet Kaur Dhanjal ◽  
Sukriti Goyal ◽  
Chetna Tyagi ◽  
Rabia Hamid ◽  
...  
Keyword(s):  
Biological Activity ◽  
Molecular Docking ◽  
Drug Targets ◽  
Combinatorial Library ◽  
Interaction Analysis ◽  
Site Specific ◽  
Cleavage Enzyme ◽  
Dual Inhibitors ◽  
Dual Inhibition ◽  
Bace 1

Alzheimer’s (AD) is the leading cause of dementia among elderly people. Considering the complex heterogeneous etiology of AD, there is an urgent need to develop multitargeted drugs for its suppression.β-amyloid cleavage enzyme (BACE-1) and acetylcholinesterase (AChE), being important for AD progression, have been considered as promising drug targets. In this study, a robust and highly predictive group-based QSAR (GQSAR) model has been developed based on the descriptors calculated for the fragments of 20 1,4-dihydropyridine (DHP) derivatives. A large combinatorial library of DHP analogues was created, the activity of each compound was predicted, and the top compounds were analyzed using refined molecular docking. A detailed interaction analysis was carried out for the top two compounds (EDC and FDC) which showed significant binding affinity for BACE-1 and AChE. This study paves way for consideration of these lead molecules as prospective drugs for the effective dual inhibition of BACE-1 and AChE. The GQSAR model provides site-specific clues about the molecules where certain modifications can result in increased biological activity. This information could be of high value for design and development of multifunctional drugs for combating AD.

Design, synthesis, α-glucosidase inhibitory activity, molecular docking and QSAR studies of benzimidazole derivatives

2016 ◽  
Vol 1114 ◽  
pp. 84-94 ◽  
Author(s):  
Leila Dinparast ◽  
Hassan Valizadeh ◽  
Mir Babak Bahadori ◽  
Somaieh Soltani ◽  
Behvar Asghari ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
Benzimidazole Derivatives ◽  
Design Synthesis ◽  
Qsar Studies
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