Effective lead optimization targeting the displacement of bridging receptor–ligand water molecules-Reference-Cited by-同舟云学术

Effective lead optimization targeting the displacement of bridging receptor–ligand water molecules

Published:2018 Issue:37 Volume:20 Page:24399-24407
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Chen Deliang¹²³⁴⁵^ORCID,Li Yibao¹²³⁴⁵,Zhao Mingming¹²³⁴⁵,Tan Wen¹²³⁴⁵,Li Xun¹²³⁴⁵,Savidge Tor⁶⁷⁸⁹¹⁰,Guo Wei¹²³⁴⁵,Fan Xiaolin¹²³⁴⁵

Affiliation:

1. Jiangxi Key Laboratory of Organo-Pharmaceutical Chemistry

2. Chemistry and Chemical Engineering College

3. Gannan Normal University

4. Ganzhou

5. P. R. China

6. Department of Pathology & Immunology

7. Baylor College of Medicine

8. Houston

9. USA

10. Texas Children's Microbiome Center

Abstract

Enhancing the binding affinities of ligands by means of lead modifications that displace bridging water molecules at protein–ligand interfaces is an important and widely studied lead optimization strategy.

Funder

National Natural Science Foundation of China

National Institute of Allergy and Infectious Diseases

Natural Science Foundation of Jiangxi Province

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP04118K

Reference45 articles.

1. Analysis of Ligand-Bound Water Molecules in High-Resolution Crystal Structures of Protein−Ligand Complexes

2. The Roles of Water in the Protein Matrix: A Largely Untapped Resource for Drug Discovery

3. Water‐Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase

4. WScore: A Flexible and Accurate Treatment of Explicit Water Molecules in Ligand–Receptor Docking

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