Molecular Modeling Investigations on Pyrazolo[3,4-d]pyrimidines

Shukla, Bindesh Kumar; Yadava, Umesh

ISBN 10: 6202075473 / ISBN 13: 9786202075473

Published by LAP LAMBERT Academic Publishing, 2019

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Bibliographic Details

• Title: Molecular Modeling Investigations on Pyrazolo[3,4-d]pyrimidines
• Publisher: LAP LAMBERT Academic Publishing
• Publication Date: 2019
• Language: English
• ISBN 10: 6202075473
• ISBN 13: 9786202075473
• Binding: Soft cover
• Condition: New

About this title

Synopsis

The present edition of the book targets a broad readership for young researchers(Postgraduate students) in the area of Quantum Chemistry and molecular modeling as it contains a wide and comprehensive coverage of all important aspects of the subject including up-to- date survey of recent revolutionary advances. Starting from the optimization of the molecules in vacuum, calculation of their electronic properties, preparation of these molecules(ligands) and targets, generation of electron affinity maps, and docking of prepared ligands within active site of the targets have been presented. In addition, the molecular dynamics simulation of the docked complexes and binding free energies of ligands, in order to study the time dependent behaviour and strength of binding, have also been offered. Pyrazolo[3,4-d]pyrimidines, possessing various pharmaceutical activities, have been taken as an example and their inhibitory mechanism and strength of binding with suitable targets have been discussed in order to develop effective drugs against amoebiasis and tuberculosis. The modeling investigations on pyrazolo[3,4-d]pyrimidines will be very beneficial in the area of rational drug designing.