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Chromatographic and computational studies of ligands associated with bilharziasis.

ABSTRACT: Objective:Rapid diagnostic techniques that do not depend on microscopic analysis are urgently needed for rapid diagnosis and management of bilharziasis. Specific ligands that are excreted through urine in bilharziasis may serve as rapid diagnostic biomarkers to replace microscopy, which is cumbersome and time-consuming. The aim of this study was to identify ligands associated with bilharziasis. Methods:Microscopy was employed to detect ova of Schistosoma haematobium in urine specimens obtained from 1032 subjects. Pooled positive urine samples and pooled normal urine samples were separately prepared in triplicates and analyzed by gas chromatography-mass spectrophotometry (GC-MS). Ligands identified in each pool were noted. Computational analysis was performed between the schistosome receptors and ligands. Results:GC-MS revealed that the level of indole in bilharziasis sample was higher than that in normal urine. Indole was the ligand with the highest (28.63%) concentration in the pooled positive urine sample, while ethyl phenazone level was the highest (69.64%) in the pooled normal sample. Computational analysis depicted perfect docking with indole and all other ligands identified in positive urine samples. Conclusion:This study identified some ligands associated with bilharziasis some unique to normal (negative) urine samples.

SUBMITTER: Abubakar AA

PROVIDER: S-EPMC6695072 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature

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Chromatographic and computational studies of ligands associated with bilharziasis.

Abubakar Abdulazeez A AA Adeniyi Temidayo D TD Nurain Ismaila O IO Olanrewaju Ayoade B AB Uthman Kareemat E KE

Journal of Taibah University Medical Sciences 20190315 2

<h4>Objective</h4>Rapid diagnostic techniques that do not depend on microscopic analysis are urgently needed for rapid diagnosis and management of bilharziasis. Specific ligands that are excreted through urine in bilharziasis may serve as rapid diagnostic biomarkers to replace microscopy, which is cumbersome and time-consuming. The aim of this study was to identify ligands associated with bilharziasis.<h4>Methods</h4>Microscopy was employed to detect ova of <i>Schistosoma haematobium</i> in urin ...[more]

PMID: 31435408

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Project description:Biomimetic (non-cell based in vitro) and computational (in silico) studies are commonly used as screening tests in laboratory practice in the first stages of an experiment on biologically active compounds (potential drugs) and constitute an important step in the research on the drug design process. The main aim of this study was to evaluate the ability of triterpenoid saponins of plant origin to cross the blood-brain barrier (BBB) using both computational methods, including QSAR methodology, and biomimetic chromatographic methods, i.e., High Performance Liquid Chromatography (HPLC) with Immobilized Artificial Membrane (IAM) and cholesterol (CHOL) stationary phases, as well as Bio-partitioning Micellar Chromatography (BMC). The tested compounds were as follows: arjunic acid (Terminalia arjuna), akebia saponin D (Akebia quinata), bacoside A (Bacopa monnieri) and platycodin D (Platycodon grandiflorum). The pharmacokinetic BBB parameters calculated in silico show that three of the four substances, i.e., arjunic acid, akebia saponin D, and bacoside A exhibit similar values of brain/plasma equilibration rate expressed as logPSFubrain (the average logPSFubrain: -5.03), whereas the logPSFubrain value for platycodin D is -9.0. Platycodin D also shows the highest value of the unbound fraction in the brain obtained using the examined compounds (0.98). In these studies, it was found out for the first time that the logarithm of the analyte-micelle association constant (logKMA) calculated based on Foley's equation can describe the passage of substances through the BBB. The most similar logBB values were obtained for hydrophilic platycodin D, applying both biomimetic and computational methods. All of the obtained logBB values and physicochemical parameters of the molecule indicate that platycodin D does not cross the BBB (the average logBB: -1.681), even though the in silico estimated value of the fraction unbound in plasma is relatively high (0.52). As far as it is known, this is the first paper that shows the applicability of biomimetic chromatographic methods in predicting the penetration of triterpenoid saponins through the BBB.

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Chromatographic and computational studies of ligands associated with bilharziasis.

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Chromatographic and computational studies of ligands associated with bilharziasis.

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