Advanced Bioinformatics Tools in the Pharmacokinetic Profiles of Natural and Synthetic Compounds with Anti-Diabetic Activity

Diabetes represents a major health problem, involving a severe imbalance of blood sugar levels, which can disturb the nerves, eyes, kidneys, and other organs. Diabes management involves several synthetic drugs focused on improving insulin sensitivity, increasing insulin production, and decreasing bl...

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Autores principales:	Ana Maria Udrea, Gratiela Gradisteanu Pircalabioru, Anca Andreea Boboc, Catalina Mares, Andra Dinache, Maria Mernea, Speranta Avram
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	diabetes mellitus natural compounds QSAR molecular docking molecular dynamics blood–brain barrier Microbiology QR1-502
Acceso en línea:	https://doaj.org/article/a674b248573d4912bc616f7e3586ebe6
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spelling	oai:doaj.org-article:a674b248573d4912bc616f7e3586ebe62021-11-25T16:53:52ZAdvanced Bioinformatics Tools in the Pharmacokinetic Profiles of Natural and Synthetic Compounds with Anti-Diabetic Activity10.3390/biom111116922218-273Xhttps://doaj.org/article/a674b248573d4912bc616f7e3586ebe62021-11-01T00:00:00Zhttps://www.mdpi.com/2218-273X/11/11/1692https://doaj.org/toc/2218-273XDiabetes represents a major health problem, involving a severe imbalance of blood sugar levels, which can disturb the nerves, eyes, kidneys, and other organs. Diabes management involves several synthetic drugs focused on improving insulin sensitivity, increasing insulin production, and decreasing blood glucose levels, but with unclear molecular mechanisms and severe side effects. Natural chemicals extracted from several plants such as <i>Gymnema sylvestre, Momordica charantia</i> or <i>Ophiopogon planiscapus Niger</i> have aroused great interest for their anti-diabetes activity, but also their hypolipidemic and anti-obesity activity. Here, we focused on the anti-diabetic activity of a few natural and synthetic compounds, in correlation with their pharmacokinetic/pharmacodynamic profiles, especially with their blood-brain barrier (BBB) permeability. We reviewed studies that used bioinformatics methods such as predicted BBB, molecular docking, molecular dynamics and quantitative structure-activity relationship (QSAR) to elucidate the proper action mechanisms of antidiabetic compounds. Currently, it is evident that BBB damage plays a significant role in diabetes disorders, but the molecular mechanisms are not clear. Here, we presented the efficacy of natural (gymnemic acids, quercetin, resveratrol) and synthetic (TAK-242, propofol, or APX3330) compounds in reducing diabetes symptoms and improving BBB dysfunctions. Bioinformatics tools can be helpful in the quest for chemical compounds with effective anti-diabetic activity that can enhance the druggability of molecular targets and provide a deeper understanding of diabetes mechanisms.Ana Maria UdreaGratiela Gradisteanu PircalabioruAnca Andreea BobocCatalina MaresAndra DinacheMaria MerneaSperanta AvramMDPI AGarticlediabetes mellitusnatural compoundsQSARmolecular dockingmolecular dynamicsblood–brain barrierMicrobiologyQR1-502ENBiomolecules, Vol 11, Iss 1692, p 1692 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	diabetes mellitus natural compounds QSAR molecular docking molecular dynamics blood–brain barrier Microbiology QR1-502
spellingShingle	diabetes mellitus natural compounds QSAR molecular docking molecular dynamics blood–brain barrier Microbiology QR1-502 Ana Maria Udrea Gratiela Gradisteanu Pircalabioru Anca Andreea Boboc Catalina Mares Andra Dinache Maria Mernea Speranta Avram Advanced Bioinformatics Tools in the Pharmacokinetic Profiles of Natural and Synthetic Compounds with Anti-Diabetic Activity
description	Diabetes represents a major health problem, involving a severe imbalance of blood sugar levels, which can disturb the nerves, eyes, kidneys, and other organs. Diabes management involves several synthetic drugs focused on improving insulin sensitivity, increasing insulin production, and decreasing blood glucose levels, but with unclear molecular mechanisms and severe side effects. Natural chemicals extracted from several plants such as <i>Gymnema sylvestre, Momordica charantia</i> or <i>Ophiopogon planiscapus Niger</i> have aroused great interest for their anti-diabetes activity, but also their hypolipidemic and anti-obesity activity. Here, we focused on the anti-diabetic activity of a few natural and synthetic compounds, in correlation with their pharmacokinetic/pharmacodynamic profiles, especially with their blood-brain barrier (BBB) permeability. We reviewed studies that used bioinformatics methods such as predicted BBB, molecular docking, molecular dynamics and quantitative structure-activity relationship (QSAR) to elucidate the proper action mechanisms of antidiabetic compounds. Currently, it is evident that BBB damage plays a significant role in diabetes disorders, but the molecular mechanisms are not clear. Here, we presented the efficacy of natural (gymnemic acids, quercetin, resveratrol) and synthetic (TAK-242, propofol, or APX3330) compounds in reducing diabetes symptoms and improving BBB dysfunctions. Bioinformatics tools can be helpful in the quest for chemical compounds with effective anti-diabetic activity that can enhance the druggability of molecular targets and provide a deeper understanding of diabetes mechanisms.
format	article
author	Ana Maria Udrea Gratiela Gradisteanu Pircalabioru Anca Andreea Boboc Catalina Mares Andra Dinache Maria Mernea Speranta Avram
author_facet	Ana Maria Udrea Gratiela Gradisteanu Pircalabioru Anca Andreea Boboc Catalina Mares Andra Dinache Maria Mernea Speranta Avram
author_sort	Ana Maria Udrea
title	Advanced Bioinformatics Tools in the Pharmacokinetic Profiles of Natural and Synthetic Compounds with Anti-Diabetic Activity
title_short	Advanced Bioinformatics Tools in the Pharmacokinetic Profiles of Natural and Synthetic Compounds with Anti-Diabetic Activity
title_full	Advanced Bioinformatics Tools in the Pharmacokinetic Profiles of Natural and Synthetic Compounds with Anti-Diabetic Activity
title_fullStr	Advanced Bioinformatics Tools in the Pharmacokinetic Profiles of Natural and Synthetic Compounds with Anti-Diabetic Activity
title_full_unstemmed	Advanced Bioinformatics Tools in the Pharmacokinetic Profiles of Natural and Synthetic Compounds with Anti-Diabetic Activity
title_sort	advanced bioinformatics tools in the pharmacokinetic profiles of natural and synthetic compounds with anti-diabetic activity
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/a674b248573d4912bc616f7e3586ebe6
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Advanced Bioinformatics Tools in the Pharmacokinetic Profiles of Natural and Synthetic Compounds with Anti-Diabetic Activity

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