Discovery of New and Potent InhA Inhibitors as Antituberculosis Agents: Structure-Based Virtual Screening Validated by Biological Assays and X-ray Crystallography-Reference-Cited by-同舟云学术

Discovery of New and Potent InhA Inhibitors as Antituberculosis Agents: Structure-Based Virtual Screening Validated by Biological Assays and X-ray Crystallography

Published:2019-12-10 Issue:1 Volume:60 Page:226-234
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Kamsri Pharit¹^ORCID,Hanwarinroj Chayanin,Phusi Naruedon,Pornprom Thimpika,Chayajarus Kampanart,Punkvang Auradee¹^ORCID,Suttipanta Nitima,Srimanote Potjanee²,Suttisintong Khomson³^ORCID,Songsiriritthigul Chomphunuch⁴,Saparpakorn Patchreenart,Hannongbua Supa,Rattanabunyong Siriluk,Seetaha Supaporn,Choowongkomon Kiattawee,Sureram Sanya⁵,Kittakoop Prasat⁵⁶⁷^ORCID,Hongmanee Poonpilas⁸,Santanirand Pitak⁸,Chen Zhaoqiang⁹,Zhu Weiliang⁹^ORCID,Blood Rosemary A.¹⁰,Takebayashi Yuiko¹⁰,Hinchliffe Philip¹⁰^ORCID,Mulholland Adrian J.¹¹^ORCID,Spencer James¹⁰^ORCID,Pungpo Pornpan^ORCID

Affiliation:

1. Division of Chemistry, Faculty of Science, Nakhon Phanom University, 48000 Nakhon Phanom, Thailand

2. Faculty of Allied Health Sciences, Thammasat University, Rangsit Campus, 12120 Pathumthani, Thailand

3. National Nanotechnology Center, National Science and Technology Development Agency, Thailand Science Park, 12120 Pathumthani, Thailand

4. Synchrotron Light Research Institute (Public Organization), 30000 Nakhon, Ratchasima, Thailand

5. Chulabhorn Research Institute, 10210 Bangkok, Thailand

6. Chulabhorn Graduate Institute, Chemical Biology Program, Chulabhorn Royal Academy, 10210 Bangkok, Thailand

7. Center of Excellence on Environmental Health and Toxicology (EHT), CHE, Ministry of Education, 10300 Bangkok, Thailand

8. Division of Microbiology, Department of Pathology, Faculty of Medicine, Ramathibodi Hospital, Mahidol University, 10400 Bangkok, Thailand

9. State Key Laboratory of Drug Research, Drug Discovery and Design Center, Shanghai Institute of Materia Medica, 201203 Shanghai, China

10. School of Cellular and Molecular Medicine, University of Bristol, Biomedical Sciences Building, University Walk, BS8 1TD Bristol, United Kingdom

11. Centre for Computational Chemistry, School of Chemistry, University of Bristol, BS8 1TS Bristol, United Kingdom

Funder

Thailand Graduate Institute of Science and Technology

Thailand Research Fund

Biotechnology and Biological Sciences Research Council

National Electronics and Computer Technology Center

University of Bristol

Center of Excellence for Innovation in Chemistry

Ubon Ratchathani University

BristolBridge antimicrobial resistance network

Young Scientist and Technologist Programme

BrisSynBio Biosuite

CCP-BioSim

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b00918

Reference45 articles.

1. World Health Organization (WHO). Global Tuberculosis Report 2018. https://www.who.int/tb/publications/global_report/en/ (accessed June 15, 2018).

2. World Health Organization (WHO). WHO Treatment Guidelines for Isoniazid-Resistant Tuberculosis: Supplement to the WHO Treatment Guidelines for Drug-Resistant Tuberculosis. https://www.who.int/tb/areas-of-work/drug-resistant-tb/MDR_TB_2017.pdf (accessed June 15, 2018).

3. Crystal Structure of the Mycobacterium tuberculosis Enoyl-ACP Reductase, InhA, in Complex with NAD+ and a C16 Fatty Acyl Substrate

4. Pathway to Synthesis and Processing of Mycolic Acids in Mycobacterium tuberculosis

5. inhA , a Gene Encoding a Target for Isoniazid and Ethionamide in Mycobacterium tuberculosis

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