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Profiling the Antidiabetic Potential of Compounds Identified from Fractionated Extracts of Entada africana toward Glucokinase Stimulation: Computational Insight

Glucokinase plays an important role in regulating the blood glucose level and serves as an essential therapeutic target in type 2 diabetes management. Entada africana is a medicinal plant and highly rich source of bioactive ligands with the potency to develop new target drugs for glucokinase such as...

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Autores principales: Onikanni, Sunday Amos, Lawal, Bashir, Munyembaraga, Valens, Bakare, Oluwafemi Shittu, Taher, Muhammad, Khotib, Junaidi, Susanti, Deny, Oyinloye, Babatunji Emmanuel, Noriega, Lloyd, Famuti, Ayodeji, Fadaka, Adewale Oluwaseun, Ajiboye, Basiru Olaitan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10420681/
https://www.ncbi.nlm.nih.gov/pubmed/37570723
http://dx.doi.org/10.3390/molecules28155752
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author Onikanni, Sunday Amos
Lawal, Bashir
Munyembaraga, Valens
Bakare, Oluwafemi Shittu
Taher, Muhammad
Khotib, Junaidi
Susanti, Deny
Oyinloye, Babatunji Emmanuel
Noriega, Lloyd
Famuti, Ayodeji
Fadaka, Adewale Oluwaseun
Ajiboye, Basiru Olaitan
author_facet Onikanni, Sunday Amos
Lawal, Bashir
Munyembaraga, Valens
Bakare, Oluwafemi Shittu
Taher, Muhammad
Khotib, Junaidi
Susanti, Deny
Oyinloye, Babatunji Emmanuel
Noriega, Lloyd
Famuti, Ayodeji
Fadaka, Adewale Oluwaseun
Ajiboye, Basiru Olaitan
author_sort Onikanni, Sunday Amos
collection PubMed
description Glucokinase plays an important role in regulating the blood glucose level and serves as an essential therapeutic target in type 2 diabetes management. Entada africana is a medicinal plant and highly rich source of bioactive ligands with the potency to develop new target drugs for glucokinase such as diabetes and obesity. Therefore, the study explored a computational approach to predict identified compounds from Entada africana following its intermolecular interactions with the allosteric binding site of the enzymes. We retrieved the three-dimensional (3D) crystal structure of glucokinase (PDB ID: 4L3Q) from the online protein data bank and prepared it using the Maestro 13.5, Schrödinger Suite 2022-3. The compounds identified were subjected to ADME, docking analysis, pharmacophore modeling, and molecular simulation. The results show the binding potential of the identified ligands to the amino acid residues, thereby suggesting an interaction of the amino acids with the ligand at the binding site of the glucokinase activator through conventional chemical bonds such as hydrogen bonds and hydrophobic interactions. The compatibility of the molecules was highly observed when compared with the standard ligand, thereby leading to structural and functional changes. Therefore, the bioactive components from Entada africana could be a good driver of glucokinase, thereby paving the way for the discovery of therapeutic drugs for the treatment of diabetes and its related complications.
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spelling pubmed-104206812023-08-12 Profiling the Antidiabetic Potential of Compounds Identified from Fractionated Extracts of Entada africana toward Glucokinase Stimulation: Computational Insight Onikanni, Sunday Amos Lawal, Bashir Munyembaraga, Valens Bakare, Oluwafemi Shittu Taher, Muhammad Khotib, Junaidi Susanti, Deny Oyinloye, Babatunji Emmanuel Noriega, Lloyd Famuti, Ayodeji Fadaka, Adewale Oluwaseun Ajiboye, Basiru Olaitan Molecules Article Glucokinase plays an important role in regulating the blood glucose level and serves as an essential therapeutic target in type 2 diabetes management. Entada africana is a medicinal plant and highly rich source of bioactive ligands with the potency to develop new target drugs for glucokinase such as diabetes and obesity. Therefore, the study explored a computational approach to predict identified compounds from Entada africana following its intermolecular interactions with the allosteric binding site of the enzymes. We retrieved the three-dimensional (3D) crystal structure of glucokinase (PDB ID: 4L3Q) from the online protein data bank and prepared it using the Maestro 13.5, Schrödinger Suite 2022-3. The compounds identified were subjected to ADME, docking analysis, pharmacophore modeling, and molecular simulation. The results show the binding potential of the identified ligands to the amino acid residues, thereby suggesting an interaction of the amino acids with the ligand at the binding site of the glucokinase activator through conventional chemical bonds such as hydrogen bonds and hydrophobic interactions. The compatibility of the molecules was highly observed when compared with the standard ligand, thereby leading to structural and functional changes. Therefore, the bioactive components from Entada africana could be a good driver of glucokinase, thereby paving the way for the discovery of therapeutic drugs for the treatment of diabetes and its related complications. MDPI 2023-07-30 /pmc/articles/PMC10420681/ /pubmed/37570723 http://dx.doi.org/10.3390/molecules28155752 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Onikanni, Sunday Amos
Lawal, Bashir
Munyembaraga, Valens
Bakare, Oluwafemi Shittu
Taher, Muhammad
Khotib, Junaidi
Susanti, Deny
Oyinloye, Babatunji Emmanuel
Noriega, Lloyd
Famuti, Ayodeji
Fadaka, Adewale Oluwaseun
Ajiboye, Basiru Olaitan
Profiling the Antidiabetic Potential of Compounds Identified from Fractionated Extracts of Entada africana toward Glucokinase Stimulation: Computational Insight
title Profiling the Antidiabetic Potential of Compounds Identified from Fractionated Extracts of Entada africana toward Glucokinase Stimulation: Computational Insight
title_full Profiling the Antidiabetic Potential of Compounds Identified from Fractionated Extracts of Entada africana toward Glucokinase Stimulation: Computational Insight
title_fullStr Profiling the Antidiabetic Potential of Compounds Identified from Fractionated Extracts of Entada africana toward Glucokinase Stimulation: Computational Insight
title_full_unstemmed Profiling the Antidiabetic Potential of Compounds Identified from Fractionated Extracts of Entada africana toward Glucokinase Stimulation: Computational Insight
title_short Profiling the Antidiabetic Potential of Compounds Identified from Fractionated Extracts of Entada africana toward Glucokinase Stimulation: Computational Insight
title_sort profiling the antidiabetic potential of compounds identified from fractionated extracts of entada africana toward glucokinase stimulation: computational insight
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10420681/
https://www.ncbi.nlm.nih.gov/pubmed/37570723
http://dx.doi.org/10.3390/molecules28155752
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