Multitarget Drug Design for Neurodegenerative Diseases

2018 ◽  
pp. 93-105
Author(s):  
Marco Catto ◽  
Daniela Trisciuzzi ◽  
Domenico Alberga ◽  
Giuseppe Felice Mangiatordi ◽  
Orazio Nicolotti
Keyword(s):  
Drug Design ◽  
Neurodegenerative Diseases

scholarly journals Advances in Applying Computer-Aided Drug Design for Neurodegenerative Diseases

2021 ◽  
Vol 22 (9) ◽  
pp. 4688
Author(s):  
Mootaz M. Salman ◽  
Zaid Al-Obaidi ◽  
Philip Kitchen ◽  
Andrea Loreto ◽  
Roslyn M. Bill ◽  
...  
Keyword(s):  
Drug Design ◽  
Neurodegenerative Diseases ◽  
Docking Studies ◽  
New Drugs ◽  
Computer Aided Drug Design ◽  
Biological Assays ◽  
Advantages And Disadvantages ◽  
Computer Aided ◽  
Research Challenge ◽  
The Cost

Neurodegenerative diseases (NDs) including Alzheimer’s disease, Parkinson’s disease, amyotrophic lateral sclerosis, and Huntington’s disease are incurable and affect millions of people worldwide. The development of treatments for this unmet clinical need is a major global research challenge. Computer-aided drug design (CADD) methods minimize the huge number of ligands that could be screened in biological assays, reducing the cost, time, and effort required to develop new drugs. In this review, we provide an introduction to CADD and examine the progress in applying CADD and other molecular docking studies to NDs. We provide an updated overview of potential therapeutic targets for various NDs and discuss some of the advantages and disadvantages of these tools.

scholarly journals Current Therapeutic Molecules and Targets in Neurodegenerative Diseases Based on in silico Drug Design

2018 ◽  
Vol 16 (6) ◽  
pp. 649-663 ◽  
Author(s):  
Sheikh Arslan Sehgal ◽  
Mirza A. Hammad ◽  
Rana Adnan Tahir ◽  
Hafiza Nisha Akram ◽  
Faheem Ahmad
Keyword(s):  
Drug Design ◽  
Neurodegenerative Diseases ◽  
In Silico ◽  
In Silico Drug Design ◽  
Therapeutic Molecules

Application of In silico Methods in the Design of Drugs for Neurodegenerative Diseases

2021 ◽  
Vol 21 ◽  
Author(s):  
Mohamad Haider ◽  
Anjali Chauhan ◽  
Sana Tariq ◽  
Dharam Pal Pathak ◽  
Nadeem Siddiqui ◽  
...  
Keyword(s):  
Drug Design ◽  
Neurodegenerative Diseases ◽  
In Silico ◽  
Brain Aging ◽  
Complex Nature ◽  
Computer Assisted ◽  
Complex Disorders ◽  
In Silico Admet ◽  
In Silico Studies ◽  
In Silico Methods

: Neurodegenerative diseases are complex disorders that cause neuron loss, brain aging and ultimately lead to death. These diseases are difficult to treat because of the complex nature of the nervous system and the available medicines are not able to heal them effectively. This fact implies the needs for novel therapeutics to be designed that are ready to stop or a minimum of retard the neurodegeneration process. These days, computer assisted drug design (CADD) approaches are a passage to extend the drug development efficiency and to reduce time and cost because traditional drug discovery is both time-consuming as well as costly. Computational or in silico methods came up with powerful tools in drug design against neurodegenerative diseases. This review presents the approaches and theoretical basis of CADD. Also, the successful applications of various in silico studies, including homology modeling, molecular docking, quantitative structure activity relationship (QSAR), molecular dynamic (MD), De Novo drug design, Pharmacophore-based drug design, Virtual Screening (VS), LIGPLOT Analysis, In silico ADMET and drug safety prediction, for treating neurodegenerative diseases have also been included in this review. Major emphasis is given to the Alzheimer’s disease and the Parkinson’s disease because these two are the most familiar neurodegenerative diseases.

scholarly journals Theoretical and Experimental Approaches Aimed at Drug Design Targeting Neurodegenerative Diseases

Processes ◽  
2019 ◽  
Vol 7 (12) ◽  
pp. 940 ◽  
Author(s):  
Samuel Morales-Navarro ◽  
Luis Prent-Peñaloza ◽  
Yeray A. Rodríguez Núñez ◽  
Laura Sánchez-Aros ◽  
Oscar Forero-Doria ◽  
...  
Keyword(s):  
Drug Design ◽  
Green Chemistry ◽  
Neurodegenerative Diseases ◽  
Maximum Yield ◽  
Public Health Problem ◽  
Rational Drug Design ◽  
New Drugs ◽  
Theoretical Approaches ◽  
Rational Drug ◽  
Medical Chemistry

In recent years, green chemistry has been strengthening, showing how basic and applied sciences advance globally, protecting the environment and human health. A clear example of this evolution is the synergy that now exists between theoretical and computational methods to design new drugs in the most efficient possible way, using the minimum of reagents and obtaining the maximum yield. The development of compounds with potential therapeutic activity against multiple targets associated with neurodegenerative diseases/disorders (NDD) such as Alzheimer’s disease is a hot topic in medical chemistry, where different scientists from various disciplines collaborate to find safe, active, and effective drugs. NDD are a public health problem, affecting mainly the population over 60 years old. To generate significant progress in the pharmacological treatment of NDD, it is necessary to employ different experimental strategies of green chemistry, medical chemistry, and molecular biology, coupled with computational and theoretical approaches such as molecular simulations and chemoinformatics, all framed in the rational drug design targeting NDD. Here, we review how green chemistry and computational approaches have been used to develop new compounds with the potential application against NDD, as well as the challenges and new directions of the drug development multidisciplinary process.

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

2018 ◽  
Vol 7 (1.9) ◽  
pp. 141
Author(s):  
Bipin Nair B J ◽  
Akshay Rajendran
Keyword(s):  
Virtual Screening ◽  
Drug Design ◽  
Neurodegenerative Diseases ◽  
Neurodegenerative Disease ◽  
Data Bank ◽  
Binding Energies ◽  
Energy Calculation ◽  
Computer Aided Drug Design ◽  
Structure Of Molecules ◽  
Computer Aided

Computer-aided drug design (CADD) is designing a drug with the help of computational algorithms. 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. Here we analyze technical CADD studies of the neurodegenerative diseases. Finally selecting the best alkaloid for a specific neurodegenerative disease and predicting the efficiency using computation of alkaloid with molecular energy.

Untangling tau hyperphosphorylation in drug design for neurodegenerative diseases

2007 ◽  
Vol 6 (6) ◽  
pp. 464-479 ◽  
Author(s):  
Michael P. Mazanetz ◽  
Peter M. Fischer
Keyword(s):  
Drug Design ◽  
Neurodegenerative Diseases ◽  
Tau Hyperphosphorylation

Autophagy and ageing: implications for age-related neurodegenerative diseases

2013 ◽  
Vol 55 ◽  
pp. 119-131 ◽  
Author(s):  
Bernadette Carroll ◽  
Graeme Hewitt ◽  
Viktor I. Korolchuk
Keyword(s):  
Neurodegenerative Diseases ◽  
Energy Availability ◽  
Future Studies ◽  
Intracellular Degradation ◽  
Age Related ◽  
Autophagy Induction ◽  
Social Importance ◽  
Cellular Dysfunction ◽  
Autophagy Activity ◽  
Intense Research

Autophagy is a process of lysosome-dependent intracellular degradation that participates in the liberation of resources including amino acids and energy to maintain homoeostasis. Autophagy is particularly important in stress conditions such as nutrient starvation and any perturbation in the ability of the cell to activate or regulate autophagy can lead to cellular dysfunction and disease. An area of intense research interest is the role and indeed the fate of autophagy during cellular and organismal ageing. Age-related disorders are associated with increased cellular stress and assault including DNA damage, reduced energy availability, protein aggregation and accumulation of damaged organelles. A reduction in autophagy activity has been observed in a number of ageing models and its up-regulation via pharmacological and genetic methods can alleviate age-related pathologies. In particular, autophagy induction can enhance clearance of toxic intracellular waste associated with neurodegenerative diseases and has been comprehensively demonstrated to improve lifespan in yeast, worms, flies, rodents and primates. The situation, however, has been complicated by the identification that autophagy up-regulation can also occur during ageing. Indeed, in certain situations, reduced autophagosome induction may actually provide benefits to ageing cells. Future studies will undoubtedly improve our understanding of exactly how the multiple signals that are integrated to control appropriate autophagy activity change during ageing, what affect this has on autophagy and to what extent autophagy contributes to age-associated pathologies. Identification of mechanisms that influence a healthy lifespan is of economic, medical and social importance in our ‘ageing’ world.

Nanotheranostic agents for neurodegenerative diseases

2020 ◽  
Vol 4 (6) ◽  
pp. 645-675
Author(s):  
Parasuraman Padmanabhan ◽  
Mathangi Palanivel ◽  
Ajay Kumar ◽  
Domokos Máthé ◽  
George K. Radda ◽  
...  
Keyword(s):  
Drug Delivery ◽  
Neurodegenerative Diseases ◽  
Cell Types ◽  
Specific Cell ◽  
Ageing Population ◽  
Target Tissue ◽  
Therapeutic Approaches ◽  
Surface Receptors ◽  
Theranostic Agents ◽  
Preclinical Animal Models

Neurodegenerative diseases (NDDs), including Alzheimer's disease (AD) and Parkinson's disease (PD), affect the ageing population worldwide and while severely impairing the quality of life of millions, they also cause a massive economic burden to countries with progressively ageing populations. Parallel with the search for biomarkers for early detection and prediction, the pursuit for therapeutic approaches has become growingly intensive in recent years. Various prospective therapeutic approaches have been explored with an emphasis on early prevention and protection, including, but not limited to, gene therapy, stem cell therapy, immunotherapy and radiotherapy. Many pharmacological interventions have proved to be promising novel avenues, but successful applications are often hampered by the poor delivery of the therapeutics across the blood-brain-barrier (BBB). To overcome this challenge, nanoparticle (NP)-mediated drug delivery has been considered as a promising option, as NP-based drug delivery systems can be functionalized to target specific cell surface receptors and to achieve controlled and long-term release of therapeutics to the target tissue. The usefulness of NPs for loading and delivering of drugs has been extensively studied in the context of NDDs, and their biological efficacy has been demonstrated in numerous preclinical animal models. Efforts have also been made towards the development of NPs which can be used for targeting the BBB and various cell types in the brain. The main focus of this review is to briefly discuss the advantages of functionalized NPs as promising theranostic agents for the diagnosis and therapy of NDDs. We also summarize the results of diverse studies that specifically investigated the usage of different NPs for the treatment of NDDs, with a specific emphasis on AD and PD, and the associated pathophysiological changes. Finally, we offer perspectives on the existing challenges of using NPs as theranostic agents and possible futuristic approaches to improve them.

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