Potential Therapeutic Candidates against Chlamydia pneumonia Discovered and Developed In Silico Using Core Proteomics and Molecular Docking and Simulation-Based Approaches
Bibliographic Data
| ID | 15501312 |
|---|---|
| Authors | Roqayah H Kadi (0000-0002-1293-8640, University of Jeddah), Khadijah A Altammar (0000-0002-8691-086X, University of Hafr Al-Batin), Mohamed M Hassan (0000-0003-1612-107X, Taif University), Abdullah F Shater (0000-0002-7063-0003, University of Tabuk), Fayez M Saleh (0000-0001-8417-8874, University of Tabuk), Hattan S Gattan (0000-0003-3514-4912, King Abdulaziz University), Bassam M Al-ahmadi (Taibah University), Qwait AlGabbani (Prince Sattam Bin Abdulaziz University, corresponding author), Zuhair M Mohammedsaleh (0009-0002-1124-5778, University of Tabuk) |
| Year | 2022 |
| Volume | 19 |
| Issue | 12 |
| Pages | 7306-7306 |
| Publication date | 2022-06-14 |
| Open Access | Yes |
| Type | ARTICLE |
| Venue | International Journal of Environmental Research and Public Health (JOURNAL) |
| Journal identifiers | ISSN: 1661-7827 • E-ISSN: 1660-4601 |
| Publisher | Multidisciplinary Digital Publishing Institute (PUBLISHER • CH) |
| DOI | 10.3390/ijerph19127306 |
| PMID | 35742569 |
| OpenAlex | W4282929302 |
| Language | EN |
| References cited | 48 |
Chlamydia pneumonia, a species of the family Chlamydiacea, is a leading cause of pneumonia. Failure to eradicate C. pneumoniae can lead to chronic infection, which is why it is also considered responsible for chronic inflammatory disorders such as asthma, arthritis, etc. There is an urgent need to tackle the major concerns arising due to persistent infections caused by C. pneumoniae as no FDA-approved drug is available against this chronic infection. In the present study, an approach named subtractive proteomics was employed to the core proteomes of five strains of C. pneumonia using various bioinformatic tools, servers, and software. However, 958 non-redundant proteins were predicted from the 4754 core proteins of the core proteome. BLASTp was used to analyze the non-redundant genes against the proteome of humans, and the number of potential genes was reduced to 681. Furthermore, based on subcellular localization prediction, 313 proteins with cytoplasmic localization were selected for metabolic pathway analysis. Upon subsequent analysis, only three cytoplasmic proteins, namely 30S ribosomal protein S4, 4-hydroxybenzoate decarboxylase subunit C, and oligopeptide binding protein, were identified, which have the potential to be novel drug target candidates. The Swiss Model server was used to predict the target proteins' three-dimensional (3D) structure. The molecular docking technique was employed using MOE software for the virtual screening of a library of 15,000 phytochemicals against the interacting residues of the target proteins. Molecular docking experiments were also evaluated using molecular dynamics simulations and the widely used MM-GBSA and MM-PBSA binding free energy techniques. The findings revealed a promising candidate as a novel target against C. pneumonia infections
Bioinformatics · Biology · Computational biology · Docking (animal · Gene · In silico · Proteome · Proteomics · Virtual screening · Enzyme Structure and Function · Medicine · Microbial Natural Products and Biosynthesis · vaccines and immunoinformatics approaches · Drug Discovery · Genetics
| Highly cited | No |
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