Computation in BioInformatics. Группа авторов

Balakumar Chandrasekaran

       Faculty of Pharmacy, Philadelphia University, Amman, Jordan

      and

       Boomi Pandi

       Department of Bioinformatics, Alagappa University, Karaikudi, India

      This edition first published 2021 by John Wiley & Sons, Inc., 111 River Street, Hoboken, NJ 07030, USA and Scrivener Publishing LLC, 100 Cummings Center, Suite 541J, Beverly, MA 01915, USA

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       Library of Congress Cataloging-in-Publication Data

      ISBN 978-1-119-65471-1

      Cover image: Pixabay.Com Cover design by Russell Richardson

      Set in size of 11pt and Minion Pro by Manila Typesetting Company, Makati, Philippines

      Printed in the USA

      10 9 8 7 6 5 4 3 2 1

      Preface

      The past couple of years will be remembered for the COVID-19 pandemic and ensuing lockdowns, wherein almost every country saw a series of lockdowns and consequent suffering. To overcome the pandemic, the discovery of vaccines and other alternative therapies were attempted worldwide. Currently, the discovery of new solutions to the pandemic can be facilitated through the use of promising bioinformatics techniques and integrated approaches. Hence, this book provides readers with an understanding of the use of bioinformatics tools in new drug design and the discoveries which are inevitable in the present situation. The book covers a broad spectrum of the bioinformatics field, starting with the basic principles, concepts, and application areas under multidisciplinary sections. 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 silico 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, which are highly relevant to the present scenario. 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. Therefore, the contents of this book will be useful for students, scientists, researchers, and professionals working in the field of bioinformatics, drug design, pharmacoinformatics and medicinal chemistry under the umbrella of academia and industry.

Our sincere gratitude especially goes to all the contributors for their useful insights concerning bioinformatics and its multidisciplinary applications. We sincerely thank Scrivener Publishing for their assistance, constant support, and patience in finalizing this book.

       S. Balamurugan Coimbatore, India

       Krishnan Anand Bloemfontein, South Africa

      Dinesh Goyal Jaipur, India

       Balakumar Chandrasekaran Amman, Jordan

      Boomi Pandi Karaikudi, India

      1

      Bioinfomatics as a Tool in Drug Designing

       Rene Barbie Browne, Shiny C. Thomas and Jayanti Datta Roy*

       Department of BioSciences, Assam Don Bosco University, Sonapur, Assam, India

       Abstract

      Drug discovery is the method of identifying and validating a disease target and discovering and developing a chemical compound which can interact with its specific target. This process is very complex and time consuming, requiring multidisciplinary expertise and innovative approaches. To overcome the difficulties and complexity, in silico approach is used that reduces the time and expenditure. This chapter addresses the importance of bioinformatics in drug designing. It focuses on bioinformatics tools like AutoDock, LigPlot, FlexX, and many other softwares which play an important role in rational designing of drug. Thus, the main goal of this chapter is to provide an overview of the importance of bioinformatics tools in designing a drug.

      Keywords: AutoDock, LigPlot, FleX, GenBank, SWISS-PROT, PDB

1.1 Introduction

      Bioinformatics is a multidisciplinary field of life sciences merging biology, computer science, and information technology into a single discipline [1]. A wide range of subject areas is included in this field. These subject areas are structural biology, gene expression studies, and genomics. Computational techniques play an important role analyzing information that are associated with biomolecules on a large scale [2].

The main goal of bioinformatics aims toward better understanding of living cells and how it functions at the molecular level. Besides being essential for basic genomic and molecular biology research, bioinformatics plays a pivotal role on many areas of biotechnology and biomedical sciences [3]. In this aspect, bioinformatics play a vital role in designing of novel drugs. The interactions between protein and ligand investigated