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In Silico Molecular Docking Studies of Phytocompounds From Coleus Amboinicus Against Glucokinase

Diabetes is one of the most prevalent metabolic illnesses that can be fatal, and it is the ninth-largest cause of mortality worldwide. Even though there are effective hypoglycemic medications available for the treatment of diabetes, researchers continue to look for a medication that is more effectiv...

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Autores principales: Anthony Ammal, Soosai Marian, Sudha, Sai, Rajkumar, Durairaj, Baskaran, Adhithya, Krishnamoorthy, Gunasekaran, Anbumozhi, Madurai Kannan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Cureus 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9984118/
https://www.ncbi.nlm.nih.gov/pubmed/36874339
http://dx.doi.org/10.7759/cureus.34507
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author Anthony Ammal, Soosai Marian
Sudha, Sai
Rajkumar, Durairaj
Baskaran, Adhithya
Krishnamoorthy, Gunasekaran
Anbumozhi, Madurai Kannan
author_facet Anthony Ammal, Soosai Marian
Sudha, Sai
Rajkumar, Durairaj
Baskaran, Adhithya
Krishnamoorthy, Gunasekaran
Anbumozhi, Madurai Kannan
author_sort Anthony Ammal, Soosai Marian
collection PubMed
description Diabetes is one of the most prevalent metabolic illnesses that can be fatal, and it is the ninth-largest cause of mortality worldwide. Even though there are effective hypoglycemic medications available for the treatment of diabetes, researchers continue to look for a medication that is more effective and has fewer adverse effects by focusing on various metabolic components such as enzymes, transporters, receptors. The enzyme Glucokinase (GCK), which is present mainly in the liver and beta cells of the pancreas, is involved in maintaining blood glucose homeostasis. Hence, the present in silico study is designed to determine the interaction between GCK and compounds (ligands) of Coleus amboinicus. In the current docking investigation, we discovered that important residues, including ASP-205, LYS-169, GLY-181, and ILE-225, significantly influence in ligand binding affinity. Docking tests of these compounds with target proteins revealed that this is a suitable molecule that docks well with the target of diabetes treatment. In conclusion, we believe that the compounds of caryophyllene have anti-diabetic activity based on the present study.
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spelling pubmed-99841182023-03-04 In Silico Molecular Docking Studies of Phytocompounds From Coleus Amboinicus Against Glucokinase Anthony Ammal, Soosai Marian Sudha, Sai Rajkumar, Durairaj Baskaran, Adhithya Krishnamoorthy, Gunasekaran Anbumozhi, Madurai Kannan Cureus Internal Medicine Diabetes is one of the most prevalent metabolic illnesses that can be fatal, and it is the ninth-largest cause of mortality worldwide. Even though there are effective hypoglycemic medications available for the treatment of diabetes, researchers continue to look for a medication that is more effective and has fewer adverse effects by focusing on various metabolic components such as enzymes, transporters, receptors. The enzyme Glucokinase (GCK), which is present mainly in the liver and beta cells of the pancreas, is involved in maintaining blood glucose homeostasis. Hence, the present in silico study is designed to determine the interaction between GCK and compounds (ligands) of Coleus amboinicus. In the current docking investigation, we discovered that important residues, including ASP-205, LYS-169, GLY-181, and ILE-225, significantly influence in ligand binding affinity. Docking tests of these compounds with target proteins revealed that this is a suitable molecule that docks well with the target of diabetes treatment. In conclusion, we believe that the compounds of caryophyllene have anti-diabetic activity based on the present study. Cureus 2023-02-01 /pmc/articles/PMC9984118/ /pubmed/36874339 http://dx.doi.org/10.7759/cureus.34507 Text en Copyright © 2023, Anthony Ammal et al. https://creativecommons.org/licenses/by/3.0/This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
spellingShingle Internal Medicine
Anthony Ammal, Soosai Marian
Sudha, Sai
Rajkumar, Durairaj
Baskaran, Adhithya
Krishnamoorthy, Gunasekaran
Anbumozhi, Madurai Kannan
In Silico Molecular Docking Studies of Phytocompounds From Coleus Amboinicus Against Glucokinase
title In Silico Molecular Docking Studies of Phytocompounds From Coleus Amboinicus Against Glucokinase
title_full In Silico Molecular Docking Studies of Phytocompounds From Coleus Amboinicus Against Glucokinase
title_fullStr In Silico Molecular Docking Studies of Phytocompounds From Coleus Amboinicus Against Glucokinase
title_full_unstemmed In Silico Molecular Docking Studies of Phytocompounds From Coleus Amboinicus Against Glucokinase
title_short In Silico Molecular Docking Studies of Phytocompounds From Coleus Amboinicus Against Glucokinase
title_sort in silico molecular docking studies of phytocompounds from coleus amboinicus against glucokinase
topic Internal Medicine
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9984118/
https://www.ncbi.nlm.nih.gov/pubmed/36874339
http://dx.doi.org/10.7759/cureus.34507
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