Structure and Reactivity of few Anti-TB Drug Molecules: A Density Functional Theory Approach - Brossura

Hazarika, Kalyan Kr

Brossura

ISBN 10: 3659909793 ISBN 13: 9783659909795

Casa editrice: LAP LAMBERT Academic Publishing, 2016

Riassunto

Computer-aided drug design have emerged as a promising alternative tool to replace the conventional complex, expensive and very time consuming way of designing and development of new potential drugs. In this book, the author presents a comprehensive coverage of the topic with special emphasis on investigation of structure and properties of few organic bio-active molecules having anti-tubercular activities using several molecular modeling techniques. The key features of this book are: Focuses on quantum chemical calculations performed to determine the structure and reactivity of two of the most commonly used anti-tubercular drug molecules INH, PZA including MHI which is a novel natural analogue of INH. This book also gives a detailed insight into the mode of interaction of INH that involves binding of isoniazid-NAD adducts to the active site of Mycobacterium tuberculosis enoyl-ACP reductase (InhA) studied using docking and quantum mechanics/molecular mechanics (QM/MM) approaches. The book should be of help to the research students working in the field of drug designing especially using molecular modelling techniques.

Dettagli dell?edizione

• Editore: LAP LAMBERT Academic Publishing
• Data di pubblicazione: 2016
• ISBN 10: 3659909793
• ISBN 13: 9783659909795
• Rilegatura: Copertina flessibile
• Lingua: Inglese
• Numero di pagine: 100
• Contatto del produttore: non disponibile