Chemoinformatics: Directions Toward Combating Neglected Diseases


by

Teodorico C. Ramalho

DOI: 10.2174/97816080518301120101
eISBN: 978-1-60805-183-0, 2012
ISBN: 978-1-60805-502-9

  
  


Indexed in: Scopus

Low-income populations in developing regions of Africa, Asia and the Americas have been particularly injured by a group of tropical in...[view complete introduction]
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Table of Contents

Foreword , Pp. i

Tanox Celmar Costa França
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Preface , Pp. ii

Teodorico C. Ramalho, Matheus P. Freitas and Elaine F.F. da Cunha
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List of Contributors , Pp. iii

Teodorico C. Ramalho, Matheus P. Freitas and Elaine F.F. da Cunha
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New Approaches to the Development of Anti-Protozoan Vaccine and Drug Candidates: A Review of Patents , Pp. 3-32 (30)

Elaine F.F. da Cunha, Teodorico C. Ramalho, Daiana T. Mancini and Matheus P. Freitas
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Quantitative Structure Activity Analysis of Leishmanicidal Compounds , Pp. 33-48 (16)

Alicia Ponte-Sucre, Emilia Díaz and Maritza Padrón-Nieves
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Antimalarial Agents: Homology Modeling Studies , Pp. 49-68 (20)

Tanos C.C. França and Magdalena N. Rennó
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Antitubercular Agents: Quantitative Structure Activity Relationships and Drug Design , Pp. 69-128 (60)

Mushtaque S. Shaikh, Vijay M. Khedkar and Evans C. Coutinho
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Antileishmaniasis Agents: Molecular Dynamics Simulations , Pp. 129-144 (16)

Tanos Celmar Costa França and Alan Wilter Sousa da Silva
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Chagas’ Disease , Pp. 145-153 (9)

Adriana de Oliveira Gomes, Alessandra Mendonça Teles de Souza, Alice Maria Rolim Bernardino, Helena Carla Castro and Carlos Rangel Rodrigues
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Multivariate Image Analysis Applied to QSAR as a Tool for Mosquitoes Control: Dengue and Yellow Fever , Pp. 154-161 (8)

Matheus P. Freitas, Teodorico C. Ramalho, Elaine F. F. da Cunha and Rodrigo A. Cormanich
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Molecular Modeling of the Toxoplasma gondii Adenosine Kinase Inhibitors , Pp. 162-173 (12)

Daiana Teixeira Mancini, Elaine F. F. da Cunha, Teodorico C. Ramalho and Matheus P. Freitas
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An Overview of Tropical Parasitic Diseases: Causative Agents, Targets and Drugs , Pp. 174-196 (23)

Carlton Anthony Taft and Carlos Henrique Tomich de Paula da Silva
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Index , Pp. 197-199 (3)

Teodorico C. Ramalho, Matheus P. Freitas and F. F. da Cunha Elaine
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Foreword

Chemoinformatics: Directions Towards Combating Neglected Diseases is the fruit of an original project from a group of Brazilian young scientists very concerned on the threat represented by neglected diseases today. These illnesses are so called because they mostly affect poor people from the third world being usually forgotten by the big pharmaceutical companies, that seems more interested in P&D against more profitable diseases like obesity, Alzheimer disease, Parkinson illness or sexual dysfunctions, than in tuberculosis or protozoan caused diseases, such as malaria, leishmaniosis, toxoplamosis and Chagas disease. As a consequence basically only the governmental agencies invest today in P&D of chemotherapy against neglected diseases. Such a behavior from the pharmaceutical companies could soon prove to be a terrible mistake because, as an outcome of globalization, these diseases are more frequently knocking the doors of the first world nations. MDR tuberculosis, for instance is quickly becoming a worldwide public healthy emergency while malaria is back, thanks to the resistance developed by Plasmodium falciparum against the chemotherapy available at present. Also the facilities of traveling today besides the huge amount of tourists attracted by the exotic rain forests worldwide (the main sources of all kind of neglected disease) have contributed to the spreading out of neglected diseases into EUA and Europe. If the developed nations take to long to wake up to this problem their populations will soon become victims again of diseases they have long left behind.

This project brings light back to this issue showing to the scientific community worldwide how the chemoinformatic techniques could be successfully employed to the design of new and more promising chemotherapy against such illnesses. Techniques like QSAR, SAR, homology modeling, molecular dynamics and docking are essential tools in the modern medicinal chemistry and have proved to be very efficient in the drug design against neglected diseases. This e-book, besides making a revision of the main aspects of these diseases, also describes several examples available in literature of successful applications of these techniques on studies of molecular targets on the parasites responsible for causing neglected diseases. The editors and authors are mostly theoretical chemists and hope, to highlight this emerging problem also to show the power of chemoinformatic techniques as cheap and efficient tools to the drug design, motivating young scientists, like them, to face the challenge represented by the fight against these terrible illnesses affecting more than a third of the world’s population today.

Tanos Celmar Costa França
Military Institute of Engineering, Pça General Tibúrcio
Rio de Janeiro
Brazil


Preface

Low-income populations in developing regions of Africa, Asia and the Americas have been particularly injured by a group of tropical infections denominated neglected diseases. Comparative to important illnesses, neglected diseases do not enjoy significant research funding and are not considerably important targets for the “Big Pharma” in terms of development of new drugs, though these infections can make widespread diseases like AIDS more deadly. Although the known preventive measures or acute medical treatments for some of these diseases, the fact of being especially endemic in poorer areas claims for attention. This eBook is devoted to inspire those who are dealing with drug development to make an effort towards combating neglected diseases.

In this line, this eBook is directed towards anyone who is interested in or deals with medicinal chemistry focused on neglected diseases, from students to advanced researchers. Despite affecting millions of people around the world, causing many deaths and having a great and limiting influence on the life quality, the selection of new molecular targets and the development of more efficient drugs against those diseases are scarce. Furthermore, surprisingly little detailed computational work on this subject has appeared. However, it should be kept in mind that computers are an essential tool in modern medicinal chemistry. Nowadays, computational approaches and 3D visualization are not used simply to depict pretty pictures of molecules in biological systems; these powerful computational tools allow one to obtain insights on the interaction between enzyme-substrate, reaction mechanisms, statistical behavior of molecules and much more, at the molecular level, contributing significantly to solve problems in biological systems. In this context, the study of chemoinformatics is crucial. This new field of science was officially introduced at the end of the last century and it can be defined as “the application of computer to a range of problems in the field of chemistry”.

This eBook hereby attempts to explore an open problem in the literature with a stimulating discussion on the state of the art knowledge in this important research field – neglected diseases – pointing out perspectives on using molecular modeling and theoretical approaches. Therefore, 9 chapters were selected containing the participation of different international experts on the subject. We hope that this eBook can play an attractive role for chemists, physicists and biologists in promoting the diffusion of knowledge in the field of chemoinformatics applied to neglected diseases.

Teodorico C. Ramalho
Universidade Federal de Lavras
Campus Universitário - UFLA
Dept. de Química
37200-000
Lavras-MG - Brazil

Matheus P. Freitas
Federal University of Lavras - UFLA
Brazil

Elaine F.F. da Cunha
Federal University of Lavras - UFLA
Brazil

List of Contributors

Editor(s):
Teodorico C. Ramalho
Universidade Federal de Lavras, Federal University of Lavras - UFLA
Brazil




Co-Editor(s):
Matheus P. Freitas
Federal University of Lavras - UFLA
Brazil


Elaine F. F. da Cunha
Universidade Federal de Lavras, Federal University of Lavras - UFLA
Brazil




Contributor(s):
Teodorico C. Ramalho
Department of Chemistry
Federal University of Lavras
P.O. Box 3037
Lavras
MG, 37200-000
Brazil


Matheus P. Freitas
Department of Chemistry
Federal University of Lavras
P.O. Box 3037
Lavras
MG, 37200-000
Brazil


Elaine F. F. da Cunha
Department of Chemistry
Federal University of Lavras
P.O. Box 3037
Lavras
MG, 37200-000
Brazil


Daiana Teixeira Mancini
Department of Chemistry
Federal University of Lavras
P.O. Box 3037
Lavras
MG, 37200-000
Brazil


Rodrigo A. Cormanich
Chemistry Institute, State University of Campinas
P.O. Box 6154
Campinas
SP, 13083-970
Brazil


Alicia Ponte-Sucre
Laboratory of Molecular Physiology, Institute of Experimental Medicine, Faculty of Medicine
Universidad Central de Venezuela
Caracas, 85100
Venezuela


Emilia Díaz
Laboratory of Molecular Physiology, Institute of Experimental Medicine, Faculty of Medicine
Universidad Central de Venezuela
Caracas, 85100
Venezuela


Maritza Padrón-Nieves
Laboratory of Molecular Physiology, Institute of Experimental Medicine, Faculty of Medicine
Universidad Central de Venezuela
Caracas, 85100
Venezuela


Tanos C. C. França
Chemical Engineering Department
Military Institute of Engineering, Pça General Tibúrcio
80 – Urca, 22290-270, Rio de Janeiro/RJ
Rio de Janeiro
Brazil


Magdalena Nascimento Rennó
Universidade Federal do Rio de Janeiro - Campus Macaé
Rua Aloísio da Silva Gomes, nº 50, Granja dos Cavaleiros
Macaé
RJ, CEP: 27930-560
Brazil


Mushtaque S. Shaikh
Department of Pharmaceutical Chemistry
Bombay College of Pharmacy, Kalina, Santacruz (E)
Mumbai, 400 098
India


Vijay M. Khedkar
Department of Pharmaceutical Chemistry
Bombay College of Pharmacy, Kalina, Santacruz (E)
Mumbai, 400 098
India


Evans C. Coutinho
Department of Pharmaceutical Chemistry
Bombay College of Pharmacy, Kalina, Santacruz (E)
Mumbai, 400 098
India


Alan Wilter Sousa da Silva
Department of Biochemistry
University of Cambridge
80 Tennis Court Road
UK


Adriana de Oliveira Gomes
Laboratório de Modelagem Molecular e QSAR (ModMolQSAR)
Faculdade de Farmácia, Universidade Federal do Rio de Janeiro
Rio de Janeiro
RJ
Brazil


Alessandra Mendonça Teles de Souza
Laboratório de Modelagem Molecular e QSAR (ModMolQSAR)
Faculdade de Farmácia, Universidade Federal do Rio de Janeiro
Rio de Janeiro
RJ
Brazil


Alice Maria Rolim Bernardino
Laboratório de Modelagem Molecular e QSAR (ModMolQSAR)
Faculdade de Farmácia, Universidade Federal do Rio de Janeiro
Rio de Janeiro
RJ
Brazil


Helena Carla Castro
Laboratório de Modelagem Molecular e QSAR (ModMolQSAR)
Faculdade de Farmácia, Universidade Federal do Rio de Janeiro
Rio de Janeiro
RJ
Brazil


Carlos Rangel Rodrigues
Laboratório de Modelagem Molecular e QSAR (ModMolQSAR)
Faculdade de Farmácia, Universidade Federal do Rio de Janeiro
Rio de Janeiro
RJ
Brazil


Carlton Anthony Taft
Centro Brasileiro de Pesquisas Físicas
Rua Dr. Xavier Sigaud, 150, Urca
Rio de Janeiro, 22290-180
Brazil


Carlos Henrique Tomich de Paula da Silva
School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo
Ribeirão Preto, 14040-903
Brazil




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