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Discovery and biological evaluation of new selective acetylcholinesterase inhibitors with anti-Aβ aggregation activity through molecular docking-based virtual screening

Guangpu Liu, Yang Jiao, Yongqiang Lin, Haifang Hao, Yanli Dou, Juan Yang, Cheng-Shi Jiang, Ping Chang
2019 Chemical and pharmaceutical bulletin  
Discovery of novel multifunctional inhibitors targeting acetylcholinesterase (AChE) has becoming a hot spot in anti-Alzheimer's disease (AD) drug development.  ...  In the present study, four potent small molecule inhibitors (A01, A02, A03 and A04) of AChE with new chemical scaffold were identified.  ...  Herein, we describe the virtual screening and biological evaluation of these potential anti-AD compounds A01-A04.  ... 
doi:10.1248/cpb.c19-00927 pmid:31813907 fatcat:2vcfcrp7qzesvgtw7k7rwuunpy

SEARCH FOR POTENTIAL CHOLINESTERASE INHIBITORS FROM THE ZINC DATABASE BY VIRTUAL SCREENING METHOD

Marek Bajda, Dawid Panek, Michalina Hebda, Anna Więckowska, Natalia Guzior, Barbara Malawska
2015 Acta Poloniae Pharmaceutica - Drug Research  
A virtual screening of the ZINC database was applied for the identification of novel cholinesterase inhibitors. The first step allowed to select compounds with favorable physicochemical properties.  ...  Then, the compounds were screened with the pharmacophore models built using crystal structures of donepezil, tacrine, decamethonium and bis-7-tacrine with acetylcholinesterase and well characterized interactions  ...  Acknowledgments This work was supported by German Academic Exchange Service -DAAD (Research Scholarship for PhD Students and Young Scientists) and by the National Science Centre, Poland (grant No. 2012  ... 
pmid:26647631 fatcat:xnsjlfnydvgz5nheszpvtbfo7a

Research Strategies Developed for the Treatment of Alzheimer's Disease. Reversible and Pseudo-Irreversible Inhibitors of Acetylcholinesterase: Structure-Activity Relationships and Drug Design [chapter]

Mauricio Alcolea-Palafox, Paloma Posada-Moreno, Ismael Ortuño-Soriano, José L. Pacheco-del-Cerro, Carmen Martínez-Rincón, Dolores Rodríguez-Martínez, Lara Pacheco-Cuevas
2014 Drug Design and Discovery in Alzheimer's Disease  
These features limit their use in medicine and they lead to a great demand for discovering new acetylcholinesterase inhibitors.  ...  Both features have lead to the development of dual inhibitors of both catalytic active and peripheral anionic sites.  ...  In addition, virtual-screening simulations have been used to select novel inhibitor candidates containing different structural scaffolds in order to find novel structural patterns with potential AChE inhibitory  ... 
doi:10.1016/b978-0-12-803959-5.50008-8 fatcat:kgmyxomspzcffktgv45csujbcu

Changing Paradigm from one Target one Ligand Towards Multi-target Directed Ligand Design for Key Drug Targets of Alzheimer Disease: An Important Role of In Silico Methods in Multi-target Directed Ligands Design

Akhil Kumar, Ashish Tiwari, Ashok Sharma
2018 Current Neuropharmacology  
Moreover, we focused on ligand and structure-based computational approach to design MTDL against AD.  ...  However, it is not an easy task to balance dual activity in a single molecule but computational approach such as virtual screening docking, QSAR, simulation and free energy is useful in future MTDLs drug  ...  Virtual screening and docking will be performed in these regions to identify the new lead and binding mode of the inhibitor with the apo structure of human AChE 1B41.  ... 
doi:10.2174/1570159x16666180315141643 pmid:29542413 pmcid:PMC6080096 fatcat:ylxayop3d5afzboa7eytazyj64

Computer aided drug design using virtual screening and molecular energy calculation of a specific neurodegenerative diseases

Bipin Nair B J, Akshay Rajendran
2018 International Journal of Engineering & Technology  
Information technology advances to creates the structure of molecules, molecular modeling and calculate the binding energies of the drug to initiate a new medicine against neurodegenerative diseases.  ...  In our work, we implemented virtual screening of a drug-protein interaction is selected from drug data bank with potential drug bank inhibitory activity for a specific neurodegenerative disease.  ...  Virtual screening is used to design drugs and other biological tools. And evaluate the accuracy of the docking method for improving the treatment.  ... 
doi:10.14419/ijet.v7i1.9.9751 fatcat:vgiyhnq2avcmnpgtzpsbqdoiym

Prologue: Deep Insights of Chemical Structures by Chemoinformatics Tools, Let's Think Forward! [chapter]

Amalia Stefaniu
2020 Cheminformatics and its Applications  
Use of ligand-based pharmacophore modeling and docking approach to find novel acetylcholinesterase inhibitors for treating Alzheimer's.  ...  and parameters for design of new inhibitors.  ... 
doi:10.5772/intechopen.91858 fatcat:7r3xkhxiebbd3l4fktldabniki

Natural Peptides in Drug Discovery Targeting Acetylcholinesterase

Vivitri Prasasty, Muhammad Radifar, Enade Istyastono
2018 Molecules  
Natural peptides have received considerable attention as biologically important substances as a source of AChE inhibitors.  ...  Acetylcholinesterase-inhibitory peptide has gained much importance since it can inhibit acetylcholinesterase (AChE) and increase the availability of acetylcholine in cholinergic synapses, enhancing cholinergic  ...  Acknowledgments: All authors thank Director of Center for Drug Information and Drug Research, Sanata Dharma University, F. Riswanto for valuable scientific suggestions.  ... 
doi:10.3390/molecules23092344 pmid:30217053 pmcid:PMC6225273 fatcat:xaivdenenban5i7d7kmm4w5mbi

Multifunctional Ligand Approach: Search for Effective Therapy Against Alzheimer's Disease [chapter]

Anna Pasieka, Department of Physicochemical Drug Analysis, Faculty of Pharmacy, Jagiellonian University Medical College, Kraków, Poland, Dawid Panek, Barbara Malawska, Department of Physicochemical Drug Analysis, Faculty of Pharmacy, Jagiellonian University Medical College, Kraków, Poland, Department of Physicochemical Drug Analysis, Faculty of Pharmacy, Jagiellonian University Medical College, Kraków, Poland, Department of Physicochemical Drug Analysis, Faculty of Pharmacy, Jagiellonian University Medical College, Kraków, Poland
2020 Alzheimer's Disease: Drug Discovery  
Acknowledgment: This work was supported by the National Science Center of  ...  Based on the biological screening of the 5-HT 6 R antagonists against BuChE, two compounds were selected.  ...  As a core group, N-benzylpiperidine moiety present in donepezil and capable of inhibiting BACE-1 was selected. Virtual screening led to the emergence of the hit compound SEW06622.  ... 
doi:10.36255/exonpublications.alzheimersdisease.2020.ch11 fatcat:uxponlu2qjftbfez3jvpfwt4yu

A perspective on multi-target drug discovery and design for complex diseases

Rona R. Ramsay, Marija R. Popovic-Nikolic, Katarina Nikolic, Elisa Uliassi, Maria Laura Bolognesi
2018 Clinical and Translational Medicine  
These approaches depend on the prior identification of clinically and biologically validated targets.  ...  Computational approaches allow the determination of the association of each compound with its target before chemical synthesis and biological testing is done.  ...  Acknowledgements The collaboration amongst the authors is facilitated by meetings supported by EU COST Action CM15135, "Multi-target paradigm for innovative ligand identification in the drug discovery  ... 
doi:10.1186/s40169-017-0181-2 pmid:29340951 pmcid:PMC5770353 fatcat:jm7iivw5zbhmhdf432luknsqwq

Identification in Silico and Experimental Validation of Novel Phosphodiesterase 7 Inhibitors with Efficacy in Experimental Autoimmune Encephalomyelitis Mice

Miriam Redondo, Valle Palomo, José Brea, Daniel I. Pérez, Rocío Martín-Álvarez, Concepción Pérez, Nuria Paúl-Fernández, Santiago Conde, María Isabel Cadavid, María Isabel Loza, Guadalupe Mengod, Ana Martínez (+2 others)
2012 ACS Chemical Neuroscience  
A neural network model has been developed to predict the inhibitory capacity of any chemical structure to be a phosphodiesterase 7 (PDE7) inhibitor, a new promising kind of drugs for the treatment of neurological  ...  Experimental extensive biological studies have demonstrated the ability of ITDZs to inhibit PDE7 and to increase intracellular levels of cAMP.  ...  any publication on the development of QSAR models to search new PDE7 inhibitors, we consider this approach a way to boost the discovery and development of new PDE7 inhibitors based on chemical structure  ... 
doi:10.1021/cn300105c pmid:23077723 pmcid:PMC3474265 fatcat:ljcj6zs4qnhm7aiuhpfqfj25vq

Recent Development of Multifunctional Agents as Potential Drug Candidates for the Treatment of Alzheimer's Disease

Natalia Guzior, Anna Wi.eckowska, Dawid Panek, Barbara Malawska
2014 Current Medicinal Chemistry  
The majority of the recently reported structures are acetylcholinesterase inhibitors, often endowed with some additional properties.  ...  This review updates information on the development of multifunctional potential anti-AD agents published within the last three years.  ...  ACKNOWLEDGEMENTS This work was supported by the National Science Centre, Poland (grant No 2012/07/B/NZ7/04253) and Polish Ministry for Science and High Education (grant No IP2012 063272).  ... 
doi:10.2174/0929867321666141106122628 pmid:25386820 pmcid:PMC4435057 fatcat:gtcowy7jgff7vcnns2vbcshtrm

Perspectives for New and More Efficient Multifunctional Ligands for Alzheimer′s Disease Therapy

Agnieszka Zagórska, Anna Jaromin
2020 Molecules  
Finally, the latest publications referencing the enlarged panel of new biological targets for AD related to the microglia are highlighted.  ...  In addition, a multitarget strategy for AD is presented, based on reported milestones in this area and the recent progress that has been achieved with multitargeted-directed ligands (MTDLs).  ...  Bajda et al. applied docking-based virtual screening for novel multifunctional compounds in a non-imidazole histamine H3R ligand library.  ... 
doi:10.3390/molecules25153337 pmid:32717806 fatcat:nunuhxkf2vcpnppunkxnvpami4

Drug discovery and computational strategies in the multitarget drugs era

Jéssika de Oliveira Viana, Mayara Barbalho Félix, Mayara dos Santos Maia, Vanessa de Lima Serafim, Luciana Scotti, Marcus Tullius Scotti
2018 Brazilian Journal of Pharmaceutical Sciences  
The pharmaceutical industry is increasingly joining chemoinformatics in the search for the development of new drugs to be used in the treatment of diseases.  ...  These computational studies have the advantage of being less expensive and optimize the study time, and thus the interest in this area is increasing.  ...  A series of compounds derived from benzimidazole identified in the virtual screening were synthesized and evaluated for biological activity.  ... 
doi:10.1590/s2175-97902018000001010 fatcat:sftbudxkq5bxbhheei4hpsopke

Cognitive Enhancers (Nootropics). Part 2: Drugs Interacting with Enzymes

Wolfgang Froestl, Andreas Muhs, Andrea Pfeifer
2013 Journal of Alzheimer's Disease  
In the meantime, hundreds of drugs have been evaluated in clinical trials or in preclinical experiments.  ...  For drugs whose mechanism of action is not known, they are either classified according to structure, e.g., peptides, or their origin, e.g., natural products.  ...  [295] Chen Y, Fang L, Peng S, Liao H, Lehmann J, Zhang Y (2012) Discovery of a novel acetylcholinesterase inhibitor by structure-based virtual screening techniques.  ... 
doi:10.3233/jad-2012-121537 pmid:23042218 fatcat:drn7fnu4y5gnxdn5jrrufwigfa

Multitarget Approach to Drug Candidates against Alzheimer's Disease Related to AChE, SERT, BACE1 and GSK3β Protein Targets

Larisa Ivanova, Mati Karelson, Dimitar A Dobchev
2020 Molecules  
These methods were used for virtual screening of the publicly available library containing more than twenty thousand compounds.  ...  Although there are therapeutics that are being used in contemporary medicine for treatment against Alzheimer's disease, new and more effective drugs are in great demand.  ...  Conflicts of Interest: The authors declare no conflict of interest.  ... 
doi:10.3390/molecules25081846 pmid:32316402 pmcid:PMC7221701 fatcat:itdeaty67jfxjefhw6wli64xmy
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