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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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Formato: | Online Artículo Texto |
Lenguaje: | English |
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Veterinary World
2022
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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. |
format | Online Article Text |
id | pubmed-9210856 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | Veterinary World |
record_format | MEDLINE/PubMed |
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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