Frontiers in Drug Design and Discovery: Volume 12 E-Book
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- Herausgeber: Bentham Science Publishers
- Kategorie: Lebensstil
- Serie: Frontiers in Drug Design and Discovery
- Sprache: Englisch
Frontiers in Drug Design and Discovery is a book series devoted to publishing the latest and the most important advances in drug design and discovery. Eminent scientists have contributed chapters focused on all areas of rational drug design and drug discovery including medicinal chemistry, in-silico drug design, combinatorial chemistry, high-throughput screening, drug targets, and structure-activity relationships. This book series should prove to be of interest to all pharmaceutical scientists who are involved in research in drug design and discovery and who wish to keep abreast of rapid and important developments in the field.
Volume 12 of this series brings together reviews covering homology modeling and anti-infective drug discovery.
Topics included in this volume are:
- Homology Modelling: A Computational Tool in Drug Design and Discovery
- Anti-trypanosomatid Drugs/Candidates in Clinical Trials: What's New and What's Missing?
- Nitroheterocyclics As Anti-Tuberculosis Agents: An Overview
- SARS-CoV-2 Protease Inhibitors of Natural Origin: Current Scenario and Future Prospects as Anti-COVID-19 Agents
Readership
Pharmaceutical scientists, biochemists, researchers in medicine and public health projects
Das E-Book können Sie in Legimi-Apps oder einer beliebigen App lesen, die das folgende Format unterstützen:
Seitenzahl: 365
Veröffentlichungsjahr: 2024
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PREFACE
Drug discovery and development is a continuous process as the world faces the emergence and re-emergence of infectious diseases, and the increasing prevalence of non-communicable disorders, neglected tropical diseases, and ailments related to the ageing population. Many of the currently available drugs are either insufficiently effective or pose safety and resistance challenges. In this situation, developing safe, effective, and target-specific drugs remains the mainstay of pharmaceutical research. Tremendous progress in genomics, molecular biology, system biology, green synthesis, etc., has made this process time-efficient, whereas drug repurposing continues to offer an excellent alternative to de novo drug development.
The 12th issue of the prestigious book series, "Frontiers in Drug Design and Discovery" maintains the same level of quality, comprehensiveness, and novelty. It is a compilation of chapters contributed by notable experts in this interdisciplinary field.
The review by Kashaw et al. is focused on the effective use of homology modelling for Computer-Assisted Drug Design (CADD). The modern drug discovery process is based on a profound understanding of the structures of protein drug targets. However, 3D structures of a large number of proteins are not available, which creates the need for a credible computational tool that can predict the tertiary structures of proteins efficiently and precisely. The authors have comprehensively reviewed the recent literature in this field and highlighted the merits and demerits of various homology modelling tools through examples.
Chagas disease and Leishmaniasis, characterised as neglected tropical diseases, are reported in 149 countries. They are vector-borne, often zoonotic infections caused by various strains of Trypanosoma and Leishmania parasites. Camargo et al., in their review, have highlighted the major limitations of current anti-trypanosomatid drugs, and efforts to overcome these challenges by deploying novel approaches. They have also presented an overview of new drug candidates developed through Neglected Diseases Initiatives (DNDi) in various stages of clinical trials.
Degani et al. have reviewed a long-forgotten class of pharmacophores, nitro-heterocyclic compounds, as potential treatment options for drug-resistant tuberculosis. The current status of the development of nitro heterocyclic-based anti-TB agents, their mechanisms of action, and efforts to overcoming their toxicity have been extensively discussed.
Last but certainly not least, Prasad et al. have contributed a chapter on the discovery and development of SARS-Cov-2 protease inhibitors of natural origin. They have discussed the Mpro (main protease of SARS-Cov-2) inhibitory potential (in silico and in vitro) of diverse classes of natural products, obtained from plants and marine organisms.
We wish to congratulate the entire team of Bentham Science Publishers, and the authors for timely publication of the 12th volume of this ebook series. We appreciate the efforts of Ms. Mariam Mehdi (Assistant Manager Publications) and team leader, Mr. Mahmood Alam (Editorial Director) for their sustained efforts to maintain the high standards of this series. It is our genuine hope that the scholarly articles will prove beneficial to the readers
List of Contributors
Homology Modelling: A Computational Tool in Drug Design and Discovery
Shivangi Agarwal1,Ekta Verma1,Sushil K. Kashaw1,*Abstract
A drug takes many years to develop and reach the market using the conventional drug discovery procedure. Computer-aided drug design (CADD) is an emerging technology that accelerates the process of drug discovery and minimizes the total expenditure associated with labour and resources. In the current scenario, the computational aided drug design (CADD) techniques play a significant role in the design and development of lead molecules for the treatment of various lethal pathological conditions. The prediction of the tertiary structure of a protein is a big concern in drug design and discovery. A typical drug discovery procedure starts with the tertiary structure of a protein. At present, a total of 184,407 protein structures are available in the protein data bank, which are determinedusing experimental methods. However, the procedures are difficult and time-consuming. A more advanced technique has been developed for the prediction of the 3D structure of a protein using a computational method. This technique has played a vital role in drug discovery. It has not only facilitated but also hastened the process of drug discovery. The method is named homology modeling since it involves the building of a protein model based on its homology to similar evolutionary proteins. The method is based on the fact that evolutionary related proteins have similar structures. In homology modelling, the 3D structure of a protein is derived from its primary sequence based on its similarity to the existing protein templates. There are many computational tools for homology modelling such as Modeller, Swiss model, Composer, 3D-JIGSAW, etc. The proposed book chapter will cover the introduction to homology modelling, step-by-step guide to building a protein model, various challenges and how to refine and validate the model, different algorithms related to sequence alignment, similarity search, and the applications of homology modelling in drug design and discovery. The chapter would be very fruitful to the readers to get insights into protein modelling, which will facilitate their research activities. It will be of great application in various disciplines,such as bioinformatics, physics, structural biology, and molecular biology. The content of the chapter will cover various research papers, review papers, and corresponding reference books.
