Bookcover of Evaluation and Optimisation
Booktitle:

Evaluation and Optimisation

of in silico designed HIV Reverse Transcriptase Modulators

LAP LAMBERT Academic Publishing (2019-04-08 )

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ISBN-13:

978-3-659-95767-3

ISBN-10:
3659957674
EAN:
9783659957673
Book language:
English
Blurb/Shorttext:
The Human Immunodeficiency Virus (HIV), has led to the emergence of Acquired Immunodeficiency Syndrome. The Reverse Transcriptase (RT) enzyme, which is involved in viral replication, was used as a target, to design novel molecules, mainly Non-Nucleoside Reverse Transcriptase Inhibitors (NNRTIs). NNRTIs bind away from the catalytic site of RT and exert a conformational change to the structure of the enzyme inhibiting its conversion from viral RNA to DNA. Protein Data Bank crystallographic depositions describing the bound co-ordinates of different NNRTIs bound to the RT enzyme, namely 3HVT, 2ZD1, 4NCG, 3DRP and 3DOL, were modelled in SYBYL®X-1.2. The apo form of the enzyme was obtained and the Ligand Binding Pocket was mapped. Phase 1 of the study consisted of modifying lead molecules to create seeds differing in magnitude and growing site loci. These in turn were planted in the RT key-site using the GROW module of LigBuilder® V2. Molecular growth was carried out according to the pre-established growing sites and novel structures with different pharmacophores were generated.
Publishing house:
LAP LAMBERT Academic Publishing
Website:
https://www.lap-publishing.com/
By (author) :
Marie Mifsud
Number of pages:
440
Published on:
2019-04-08
Stock:
Available
Category:
Other
Price:
98.90 €
Keywords:
evaluation, Optimisation, Management, Option

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