Bioactive phytocompounds against specific target proteins of Borrelia recurrentis responsible for louse‐borne relapsing fever: Genomics and structural bioinformatics evidence

Louse‐borne relapsing fever (LBRF) with high untreated mortality caused by spirochete Borrelia recurrentis is predominantly endemic to Sub‐Saharan Africa and has re‐emerged in parts of Eastern Europe, Asia and Latin America due to population migrations. Despite subtractive evolution of lice‐borne pa...

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Bibliographic Details
Published in:Medical and veterinary entomology 2023-06, Vol.37 (2), p.213-218
Main Authors: Basu, Soumya, Debroy, Reetika, Kumar, Hithesh, Singh, Harpreet, Ramaiah, Sudha, Anbarasu, Anand
Format: Article
Language:English
Subjects:
Affinity
Animals
Antibiotic resistance
Antibiotics
Arachnids
binding affinity
Bioinformatics
Borrelia
Borrelia - genetics
Computational Biology
docking
Drug discovery
dynamics
Genomics
Kaempferol
Lice
lice‐borne Borrelia
luteolin
Luteolin - therapeutic use
Lyme disease
Molecular Docking Simulation
multiple sequence alignment
Penicillin
Piceatannol
Proteins
Relapsing fever
Relapsing Fever - drug therapy
Relapsing Fever - epidemiology
Relapsing Fever - veterinary
Spirochetes
Therapeutic targets
Tick-borne diseases
Tyrosol
Vector-borne diseases
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Summary:Louse‐borne relapsing fever (LBRF) with high untreated mortality caused by spirochete Borrelia recurrentis is predominantly endemic to Sub‐Saharan Africa and has re‐emerged in parts of Eastern Europe, Asia and Latin America due to population migrations. Despite subtractive evolution of lice‐borne pathogenic Borrelia spp. from tick‐borne species, there has been no comprehensive report on conservation of protein targets across tick and lice‐borne pathogenic Borrelia nor exploration of phytocompounds that are toxic to tick against lice. From the 19 available whole genomes including B. recurrentis, B. burgdorferi, B. hermsii, B. parkeri and B. miyamotoi, conservation of seven drug targets (>80% domain identity) viz. 30 S ribosomal subunit proteins (RSP) S3, S7, S8, S14, S19, penicillin‐binding protein‐2 and 50 S RSP L16 were deciphered through multiple sequence alignments. Twelve phytocompounds (hydroxy‐tyrosol, baicalein, cis‐2‐decanoic acid, morin, oenin, rosemarinic acid, kaempferol, piceatannol, rottlerin, luteolin, fisetin and monolaurin) previously explored against Lyme disease spirochete B. burgdorferi when targeted against LBRF‐causing B. recurrentis protein targets revealed high multi‐target affinity (2%–20% higher than conventional antibiotics) through molecular docking. However, based on high binding affinity against all target proteins, stable coarse‐grained dynamics (fluctuations
ISSN:0269-283X
1365-2915
DOI:10.1111/mve.12623