Computational Approaches For Identifying Drugs Against Alzheimers Disease

Author : Radha Mahendran
Publisher : diplom.de
ISBN 13 : 3960676387
Total Pages : 68 pages
Book Rating : 4.86/5 ( download)

DOWNLOAD NOW!

Download or read book Computational Approaches for Identifying Drugs Against Alzheimer's Disease written by Radha Mahendran and published by diplom.de. This book was released on 2017-03-23 with total page 68 pages. Available in PDF, EPUB and Kindle. Book excerpt: Alzheimer’s disease is the most common form of dementia which is incurable. Although some kinds of memory loss are normal during aging, these are not severe enough to interfere with the level of function. ß-Secretase is an important protease in the pathogenesis of Alzheimer’s disease. Some statine-based peptidomimetics show inhibitory activities to the ß-secretase. To explore the inhibitory mechanism, molecular docking and three-dimensional quantitative structure-activity relationship (3D-QSAR) studies on these analogues were performed. Quantitative structure-activity relationship (QSAR) modeling pertains to the construction of predictive models of biological activities as a function of structural and molecular information of a compound library. The concept of QSAR has typically been used for drug discovery and development and has gained wide applicability for correlating molecular information with not only biological activities but also with other physicochemical properties, which has therefore been termed quantitative structure-property relationship (QSPR). In this study, 3D QSAR and pharmacophore mapping studies were carried out using Accelrys Discovery Studio 2.1. The best nine drugs were selected from the 16 ligands and pharmacophore features were generated.

Author : Kunal Roy
Publisher : Springer Nature
ISBN 13 : 1071633112
Total Pages : 492 pages
Book Rating : 4.13/5 ( download)

DOWNLOAD NOW!

Download or read book Computational Modeling of Drugs Against Alzheimer’s Disease written by Kunal Roy and published by Springer Nature. This book was released on 2023-06-30 with total page 492 pages. Available in PDF, EPUB and Kindle. Book excerpt: This second edition volume expands on the previous edition with updated descriptions on different computational methods encompassing ligand-based, structure-based, and combined approaches with their recent applications in anti-Alzheimer drug design. Different background topics like recent advancements in research on the development of novel therapies and their implications in the treatment of Alzheimer’s Disease (AD) have also been covered for completeness. Special topics like basic information science methods for insight into neurodegenerative pathogenesis, drug repositioning and network pharmacology, and online tools to predict ADMET behavior with reference to anti-Alzheimer drug development have also been included. In the Neuromethods series style, chapter include the kind of detail and key advice from the specialists needed to get successful results in your laboratory. Cutting-edge and thorough, Computational Modeling of Drugs Against Alzheimer’s Disease, Second Edition is a valuable resource for all researchers and scientists interested in learning more about this important and developing field.

Author : Mithun Rudrapal
Publisher : CRC Press
ISBN 13 : 1000800016
Total Pages : 294 pages
Book Rating : 4.12/5 ( download)

DOWNLOAD NOW!

Download or read book Drug Repurposing and Computational Drug Discovery written by Mithun Rudrapal and published by CRC Press. This book was released on 2023-10-27 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt: Drug repurposing is defined as identifying new pharmacological indications from old, existing, failed, investigational, already marketed, or FDA-approved drugs and prodrugs, and applying these new uses in the treatment of diseases other than the drug’s original intended therapeutic use. The application of computational techniques in discovery research not only helps in the development of drugs from leads or existing drug molecules but can also be useful for the repurposing of existing drug candidates. This new volume presents exciting recent advances in drug repurposing and computational approaches for the discovery and development of drugs against certain difficult-to-treat and life-threatening diseases. With contributions from a global team of experts (academicians, scientists, and researchers), it explores the sophisticated tools and techniques of drug repurposing and computational drug discovery. It delivers valuable information on computational techniques, tools, and databases being utilized for drug repurposing and for identifying the uses of existing drug candidates on different emerging or deadly diseases. Drug repurposing and computational approaches addressed in the book target the discovery and development of drugs for microbial infections (bacterial, fungal, viral, COVID-19), parasitic diseases and neglected tropical diseases (NTDs), malignant diseases (cancer), inflammatory diseases, cardiovascular disorders, diabetes, and aging and neurological (CNS) disorders. In addition, the challenges and regulatory issues encountered in drug repurposing and computational drug discovery programs are looked at, offering perspectives for future directions.

Author : Mengshi Zhou
Publisher :
ISBN 13 :
Total Pages : 199 pages
Book Rating : 4.71/5 ( download)

DOWNLOAD NOW!

Download or read book Integrated Computational Drug Discovery Approaches for Neuropsychiatric Disorders written by Mengshi Zhou and published by . This book was released on 2020 with total page 199 pages. Available in PDF, EPUB and Kindle. Book excerpt: Neuropsychiatric disorders (NPDs) such as Alzheimer's disease (AD) lead to enormous societal burdens. Current treatments of NPDs have limitations, and the drug development process is at a standstill. In this dissertation, we proposed integrated computational approaches to facilitate NPDs drug discovery. First, we developed data-driven system approaches to identify FDA-approved drugs that may target NPDs-related genes. We developed a novel network-based model for drug-target interaction (DTI) prediction by preserving context-specific drug-side effect relationships. Our new network model improved DTI prediction comparing to the traditional similarity-based network model. Furthermore, we extended our model by modeling 855,904 phenotypic and genetic relationships among 24,600 biomedical entities and constructed a DTI prediction system (TargetPredict). Next, TargetPredict was used to identify the FDA-approved drugs that may target AD-associated genes. The AD drugs identified by TargetPredict were associated with lower risks of AD and dementia in electronic health record (EHR) data of 17 million patients over 65 years old. Second, we developed a phenome-driven computational drug repositioning approach to identify NPDs treatments without known NPDs-related genes. Our approach hypothesized that similar drugs treat the same diseases. We applied the approach to Drug addiction (DA), assuming that new treatments share similar phenotypes and common targets with drugs that cause or treat DA. Our method could prioritize FDA-approved and not-yet-approved DA drugs. The top-ranked DA drug candidates may play a beneficial role regarding remission from dependence in 326,340 opioid-dependent patients' EHR data. The pathway-enrichment analysis supported this clinical observation. Third, we performed an EHRs-based retrospective case-control study of 56 million adults (age ≥ 18 years) to study the relationships between tumor necrosis factor (TNF)-mediated systemic inflammation and AD, and the potential of using anti-TNF drugs as AD treatments. We found the co-morbid inflammatory disease involving TNF was associated with an increased risk of AD, and this could be mitigated from the treatment of a TNF blocking agent. In conclusion, our studies, including computational drug target prediction, drug repositioning, and retrospective clinical corroboration, can rapidly identify anti-NPDs drug candidates. Those drug candidates will allow biomedical researchers to conduct hypothesis-driven functional studies in experimental models for NPDs.

Author : Anna Maria Almerico
Publisher : Mdpi AG
ISBN 13 : 9783036527796
Total Pages : 414 pages
Book Rating : 4.96/5 ( download)

DOWNLOAD NOW!

Download or read book Computational Approaches written by Anna Maria Almerico and published by Mdpi AG. This book was released on 2022-01-03 with total page 414 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a collection of original research articles in the field of computer-aided drug design. It reports the use of current and validated computational approaches applied to drug discovery as well as the development of new computational tools to identify new and more potent drugs.

Author : Institute of Medicine
Publisher : National Academies Press
ISBN 13 : 0309292492
Total Pages : 107 pages
Book Rating : 4.98/5 ( download)

DOWNLOAD NOW!

Download or read book Improving and Accelerating Therapeutic Development for Nervous System Disorders written by Institute of Medicine and published by National Academies Press. This book was released on 2014-02-06 with total page 107 pages. Available in PDF, EPUB and Kindle. Book excerpt: Improving and Accelerating Therapeutic Development for Nervous System Disorders is the summary of a workshop convened by the IOM Forum on Neuroscience and Nervous System Disorders to examine opportunities to accelerate early phases of drug development for nervous system drug discovery. Workshop participants discussed challenges in neuroscience research for enabling faster entry of potential treatments into first-in-human trials, explored how new and emerging tools and technologies may improve the efficiency of research, and considered mechanisms to facilitate a more effective and efficient development pipeline. There are several challenges to the current drug development pipeline for nervous system disorders. The fundamental etiology and pathophysiology of many nervous system disorders are unknown and the brain is inaccessible to study, making it difficult to develop accurate models. Patient heterogeneity is high, disease pathology can occur years to decades before becoming clinically apparent, and diagnostic and treatment biomarkers are lacking. In addition, the lack of validated targets, limitations related to the predictive validity of animal models - the extent to which the model predicts clinical efficacy - and regulatory barriers can also impede translation and drug development for nervous system disorders. Improving and Accelerating Therapeutic Development for Nervous System Disorders identifies avenues for moving directly from cellular models to human trials, minimizing the need for animal models to test efficacy, and discusses the potential benefits and risks of such an approach. This report is a timely discussion of opportunities to improve early drug development with a focus toward preclinical trials.

Author : Peter Bruza
Publisher : Springer Science & Business Media
ISBN 13 : 3540686908
Total Pages : 200 pages
Book Rating : 4.03/5 ( download)

DOWNLOAD NOW!

Download or read book Literature-based Discovery written by Peter Bruza and published by Springer Science & Business Media. This book was released on 2008-08-17 with total page 200 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the first coherent book on literature-based discovery (LBD). LBD is an inherently multi-disciplinary enterprise. The aim of this volume is to plant a flag in the ground and inspire new researchers to the LBD challenge.

Author : Li Di
Publisher : Elsevier
ISBN 13 : 0080557619
Total Pages : 549 pages
Book Rating : 4.18/5 ( download)

DOWNLOAD NOW!

Download or read book Drug-like Properties: Concepts, Structure Design and Methods written by Li Di and published by Elsevier. This book was released on 2010-07-26 with total page 549 pages. Available in PDF, EPUB and Kindle. Book excerpt: Of the thousands of novel compounds that a drug discovery project team invents and that bind to the therapeutic target, typically only a fraction of these have sufficient ADME/Tox properties to become a drug product. Understanding ADME/Tox is critical for all drug researchers, owing to its increasing importance in advancing high quality candidates to clinical studies and the processes of drug discovery. If the properties are weak, the candidate will have a high risk of failure or be less desirable as a drug product. This book is a tool and resource for scientists engaged in, or preparing for, the selection and optimization process. The authors describe how properties affect in vivo pharmacological activity and impact in vitro assays. Individual drug-like properties are discussed from a practical point of view, such as solubility, permeability and metabolic stability, with regard to fundamental understanding, applications of property data in drug discovery and examples of structural modifications that have achieved improved property performance. The authors also review various methods for the screening (high throughput), diagnosis (medium throughput) and in-depth (low throughput) analysis of drug properties. Serves as an essential working handbook aimed at scientists and students in medicinal chemistry Provides practical, step-by-step guidance on property fundamentals, effects, structure-property relationships, and structure modification strategies Discusses improvements in pharmacokinetics from a practical chemist's standpoint

Author : Kunal Bhattacharya
Publisher : CRC Press
ISBN 13 : 1003857345
Total Pages : 210 pages
Book Rating : 4.41/5 ( download)

DOWNLOAD NOW!

Download or read book Computational and Experimental Studies in Alzheimer's Disease written by Kunal Bhattacharya and published by CRC Press. This book was released on 2024-03-29 with total page 210 pages. Available in PDF, EPUB and Kindle. Book excerpt: This reference book compiles the recent advances in computational and experimental modelling to screen and manage Alzheimer’s disease. It covers basic etiopathology and various in vitro and in vivo strategies of disease intervention. The book discusses how computer-aided drug design approaches reduce costs and increase biological test efficiency. It reviews the screening for anti-Alzheimer drugs and biomarker analysis of disease inhibitors. The book also explores mechanistic aspects of neurodegeneration and the use of natural products as therapeutics for Alzheimer’s disease. Key features: Elaborates on the computational modelling of protein target inhibitors as anti-Alzheimer’s agents Explains the role of phytomolecules and natural products in Alzheimer’s therapy Reviews preclinical ways to assess drugs focusing on Alzheimer’s disease Covers biomarker analysis for Alzheimer’s disease Discusses the onset and progression of Alzheimer’s disease The book is meant for professionals, researchers, and students of neuroscience, psychology, and computational neurosciences.

Author : S. Balamurugan
Publisher : John Wiley & Sons
ISBN 13 : 1119654718
Total Pages : 354 pages
Book Rating : 4.11/5 ( download)

DOWNLOAD NOW!

Download or read book Computation in BioInformatics written by S. Balamurugan and published by John Wiley & Sons. This book was released on 2021-10-19 with total page 354 pages. Available in PDF, EPUB and Kindle. Book excerpt: COMPUTATION IN BIOINFORMATICS Bioinformatics is a platform between the biology and information technology and this book provides readers with an understanding of the use of bioinformatics tools in new drug design. The discovery of new solutions to pandemics is facilitated through the use of promising bioinformatics techniques and integrated approaches. This book covers a broad spectrum of the bioinformatics field, starting with the basic principles, concepts, and application areas. Also covered is the role of bioinformatics in drug design and discovery, including aspects of molecular modeling. Some of the chapters provide detailed information on bioinformatics related topics, such as silicon design, protein modeling, DNA microarray analysis, DNA-RNA barcoding, and gene sequencing, all of which are currently needed in the industry. Also included are specialized topics, such as bioinformatics in cancer detection, genomics, and proteomics. Moreover, a few chapters explain highly advanced topics, like machine learning and covalent approaches to drug design and discovery, all of which are significant in pharma and biotech research and development. Audience Researchers and engineers in computation biology, information technology, bioinformatics, drug design, biotechnology, pharmaceutical sciences.