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In silico prediction of flavan-3-ol as a bioactive compound of Calophyllum macrophyllum as a potential drug against angiostrongylus eosinophilic meningitis

BACKGROUND AND AIM: Angiostrongylus eosinophilic meningitis is caused by larvae of the rat lungworm Angiostrongylus cantonensis. It manifests as meningitis, radiculitis, cranial nerve abnormalities, and encephalitis, which can be fatal. A flavan-3-ol compound isolated from the bark of Calophyllum ma...

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Autores principales: Hambal, Muhammad, Frengki, Frengki, Sari, Wahyu Eka, Vanda, Henni
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Veterinary World 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9210856/
https://www.ncbi.nlm.nih.gov/pubmed/35765470
http://dx.doi.org/10.14202/vetworld.2022.1305-1313
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author Hambal, Muhammad
Frengki, Frengki
Sari, Wahyu Eka
Vanda, Henni
author_facet Hambal, Muhammad
Frengki, Frengki
Sari, Wahyu Eka
Vanda, Henni
author_sort Hambal, Muhammad
collection PubMed
description BACKGROUND AND AIM: Angiostrongylus eosinophilic meningitis is caused by larvae of the rat lungworm Angiostrongylus cantonensis. It manifests as meningitis, radiculitis, cranial nerve abnormalities, and encephalitis, which can be fatal. A flavan-3-ol compound isolated from the bark of Calophyllum macrophyllum Scheff. has several medicinal properties, including antioxidant, anti-inflammatory, antidiabetic, and antibacterial activities. This compound is stronger than other types of flavan-3-ols such as catechin. This study aimed to identify the hydroxylation pattern of this flavan-3-ol compound and evaluated its potential as an anti-meningitis drug, using an in silico approach through pharmacophore and molecular docking methods. MATERIALS AND METHODS: Pharmacokinetic and toxicological data were analyzed and supported by the server http://www.swissadme.ch/index.php and https://tox-new.charite.de/protox_II/index.php. The hydroxylation pattern of the flavan-3-ol compound was identified using shear reagents (MeOH, NaOH, NaOAc, HCl, and AlCl(3)). The CviR receptor (pdb id.3QP5) was used in the in silico approach, and seven ligands were downloaded from PubChem in “SMILES” format. RESULTS: The spectroscopic analysis conducted using the shear reagents confirmed that the flavan-3-ol compound has a “p-diOH” pattern on the cinnamoyl ring. Pharmacophore analysis revealed this compound “hit” with pharmacophore features, and molecular docking analysis showed that this compound has a strong affinity with both receptors. CONCLUSION: The flavan-3-ol compound is a potential drug candidate for meningitis caused by pathogenic bacteria and the worm A. cantonensis. This result was supported by the pharmacokinetic profile, which had a very low toxicity level to the host. However, further investigation is required to confirm the data in vitro and in vivo.
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spelling pubmed-92108562022-06-27 In silico prediction of flavan-3-ol as a bioactive compound of Calophyllum macrophyllum as a potential drug against angiostrongylus eosinophilic meningitis Hambal, Muhammad Frengki, Frengki Sari, Wahyu Eka Vanda, Henni Vet World Research Article BACKGROUND AND AIM: Angiostrongylus eosinophilic meningitis is caused by larvae of the rat lungworm Angiostrongylus cantonensis. It manifests as meningitis, radiculitis, cranial nerve abnormalities, and encephalitis, which can be fatal. A flavan-3-ol compound isolated from the bark of Calophyllum macrophyllum Scheff. has several medicinal properties, including antioxidant, anti-inflammatory, antidiabetic, and antibacterial activities. This compound is stronger than other types of flavan-3-ols such as catechin. This study aimed to identify the hydroxylation pattern of this flavan-3-ol compound and evaluated its potential as an anti-meningitis drug, using an in silico approach through pharmacophore and molecular docking methods. MATERIALS AND METHODS: Pharmacokinetic and toxicological data were analyzed and supported by the server http://www.swissadme.ch/index.php and https://tox-new.charite.de/protox_II/index.php. The hydroxylation pattern of the flavan-3-ol compound was identified using shear reagents (MeOH, NaOH, NaOAc, HCl, and AlCl(3)). The CviR receptor (pdb id.3QP5) was used in the in silico approach, and seven ligands were downloaded from PubChem in “SMILES” format. RESULTS: The spectroscopic analysis conducted using the shear reagents confirmed that the flavan-3-ol compound has a “p-diOH” pattern on the cinnamoyl ring. Pharmacophore analysis revealed this compound “hit” with pharmacophore features, and molecular docking analysis showed that this compound has a strong affinity with both receptors. CONCLUSION: The flavan-3-ol compound is a potential drug candidate for meningitis caused by pathogenic bacteria and the worm A. cantonensis. This result was supported by the pharmacokinetic profile, which had a very low toxicity level to the host. However, further investigation is required to confirm the data in vitro and in vivo. Veterinary World 2022-05 2022-05-25 /pmc/articles/PMC9210856/ /pubmed/35765470 http://dx.doi.org/10.14202/vetworld.2022.1305-1313 Text en Copyright: © Hambal, et al. https://creativecommons.org/licenses/by/4.0/Open Access. This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) ), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/ (https://creativecommons.org/publicdomain/zero/1.0/) ) applies to the data made available in this article, unless otherwise stated.
spellingShingle Research Article
Hambal, Muhammad
Frengki, Frengki
Sari, Wahyu Eka
Vanda, Henni
In silico prediction of flavan-3-ol as a bioactive compound of Calophyllum macrophyllum as a potential drug against angiostrongylus eosinophilic meningitis
title In silico prediction of flavan-3-ol as a bioactive compound of Calophyllum macrophyllum as a potential drug against angiostrongylus eosinophilic meningitis
title_full In silico prediction of flavan-3-ol as a bioactive compound of Calophyllum macrophyllum as a potential drug against angiostrongylus eosinophilic meningitis
title_fullStr In silico prediction of flavan-3-ol as a bioactive compound of Calophyllum macrophyllum as a potential drug against angiostrongylus eosinophilic meningitis
title_full_unstemmed In silico prediction of flavan-3-ol as a bioactive compound of Calophyllum macrophyllum as a potential drug against angiostrongylus eosinophilic meningitis
title_short In silico prediction of flavan-3-ol as a bioactive compound of Calophyllum macrophyllum as a potential drug against angiostrongylus eosinophilic meningitis
title_sort in silico prediction of flavan-3-ol as a bioactive compound of calophyllum macrophyllum as a potential drug against angiostrongylus eosinophilic meningitis
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9210856/
https://www.ncbi.nlm.nih.gov/pubmed/35765470
http://dx.doi.org/10.14202/vetworld.2022.1305-1313
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