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The Prediction of LptA and LptC Protein-Protein Interactions and Virtual Screening for Potential Inhibitors.
Ren, Yixin; Dong, Wenting; Li, Yan; Cao, Weiting; Xiao, Zengshuo; Zhou, Ying; Teng, Yun; You, Xuefu; Yang, Xinyi; Huang, Huoqiang; Wang, Hao.
Afiliación
  • Ren Y; Key Laboratory of Mass Spectrometry Imaging and Metabolomics (Minzu University of China), National Ethnic Affairs Commission, Beijing 100081, China.
  • Dong W; Institute of National Security, Minzu University of China, Beijing 100081, China.
  • Li Y; School of Pharmacy, Minzu University of China, Beijing 100081, China.
  • Cao W; Beijing Key Laboratory of Antimicrobial Agents, Laboratory of Pharmacology, Institute of Medicinal Biotechnology, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China.
  • Xiao Z; Division for Medicinal Microorganism-Related Strains, CAMS Collection Center of Pathogenic Microorganisms, Beijing 100050, China.
  • Zhou Y; School of Pharmacy, Minzu University of China, Beijing 100081, China.
  • Teng Y; School of Pharmacy, Minzu University of China, Beijing 100081, China.
  • You X; School of Pharmacy, Minzu University of China, Beijing 100081, China.
  • Yang X; School of Pharmacy, Minzu University of China, Beijing 100081, China.
  • Huang H; School of Pharmacy, Minzu University of China, Beijing 100081, China.
  • Wang H; Beijing Key Laboratory of Antimicrobial Agents, Laboratory of Pharmacology, Institute of Medicinal Biotechnology, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China.
Molecules ; 29(8)2024 Apr 17.
Article en En | MEDLINE | ID: mdl-38675646
ABSTRACT
Antibiotic resistance in Gram-negative bacteria remains one of the most pressing challenges to global public health. Blocking the transportation of lipopolysaccharides (LPS), a crucial component of the outer membrane of Gram-negative bacteria, is considered a promising strategy for drug discovery. In the transportation process of LPS, two components of the LPS transport (Lpt) complex, LptA and LptC, are responsible for shuttling LPS across the periplasm to the outer membrane, highlighting their potential as targets for antibacterial drug development. In the current study, a protein-protein interaction (PPI) model of LptA and LptC was constructed, and a molecular screening strategy was employed to search a protein-protein interaction compound library. The screening results indicated that compound 18593 exhibits favorable binding free energy with LptA and LptC. In comparison with the molecular dynamics (MD) simulations on currently known inhibitors, compound 18593 shows more stable target binding ability at the same level. The current study suggests that compound 18593 may exhibit an inhibitory effect on the LPS transport process, making it a promising hit compound for further research.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Proteínas Bacterianas / Proteínas Portadoras / Lipopolisacáridos / Antibacterianos Idioma: En Revista: Molecules Asunto de la revista: BIOLOGIA Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Suiza
Texto completo
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XML
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Proteínas Bacterianas / Proteínas Portadoras / Lipopolisacáridos / Antibacterianos Idioma: En Revista: Molecules Asunto de la revista: BIOLOGIA Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Suiza