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In silico exploration of Isoxazole derivatives of usnic acid: novel therapeutic prospects against α-Amylase for diabetes treatment

Diabetes mellitus (DM) a metabolic disorder characterized by high blood sugar levels causing damage to various organs over time. Current anti-diabetic drugs have limitations and side effects, prompting a search for new inhibitors targeting the α-amylase enzyme. This study aims to discover such inhib...

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Main Authors: Roney, Miah, Issahaku, Abdul Rashid, Huq, A. K. M. Moyeenul, Suhaila, Sapari, Fazira Ilyana, Abdul Razak, Wilhelm, Anke, Normaiza, Zamri, Sharmin, Sabrina, Islam, Md. Robiul, Mohd Fadhlizil Fasihi, Mohd Aluwi
Format: Article
Language:English
English
Published: Springer 2024
Subjects:
HD Industries. Land use. Labor
R Medicine (General)
Online Access:http://umpir.ump.edu.my/id/eprint/42377/1/In%20silico%20exploration%20of%20Isoxazole%20derivatives%20of%20usnic%20acid.pdf
http://umpir.ump.edu.my/id/eprint/42377/2/In%20silico%20exploration%20of%20Isoxazole%20derivatives%20of%20usnic%20acid%20-%20novel%20therapeutic%20prospects%20against%20%CE%B1-Amylase%20for%20diabetes%20treatment.pdf
http://umpir.ump.edu.my/id/eprint/42377/
https://doi.org/10.1007/s12013-024-01419-1
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spelling my.ump.umpir.423772024-08-16T04:06:20Z http://umpir.ump.edu.my/id/eprint/42377/ In silico exploration of Isoxazole derivatives of usnic acid: novel therapeutic prospects against α-Amylase for diabetes treatment Roney, Miah Issahaku, Abdul Rashid Huq, A. K. M. Moyeenul Suhaila, Sapari Fazira Ilyana, Abdul Razak Wilhelm, Anke Normaiza, Zamri Sharmin, Sabrina Islam, Md. Robiul Mohd Fadhlizil Fasihi, Mohd Aluwi HD Industries. Land use. Labor R Medicine (General) Diabetes mellitus (DM) a metabolic disorder characterized by high blood sugar levels causing damage to various organs over time. Current anti-diabetic drugs have limitations and side effects, prompting a search for new inhibitors targeting the α-amylase enzyme. This study aims to discover such inhibitors from thirty isoxazole derivatives of usnic acid using in silico approaches. The potential inhibitory effects of compounds were investigated using ADMET, molecular docking, molecular dynamic simulation, principal component analysis and density functional theory studies. ADMET analysis exhibited a wide range of physicochemical, pharmacokinetic, and drug-like qualities with no significant side effects which were then investigated using molecular docking experiment to determine the lead compound with the best binding affinity for the α-amylase enzyme. All compounds showed good binding affinity against α-amylase enzyme (−7.9 to −9.2 kcal/mol) where compound-13 showed the best binding affinity of −9.2 kcal/mol forming hydrogen bonds with Leu162, Tyr62, Glu233 and Asp300 amino acids. Furthermore, the binding posture and the stability of the compound-13-α-amylase enzyme complex was confirmed by molecular dynamic simulation experiment. Moreover, compound-13 showed binding energy value of −27.92 ± 5.61 kcal/mol, which indicated it could be an α-amylase inhibitor. Additionally, the reactivity of compound-13 was further confirmed by density functional theory analysis. The above findings suggest compound-13 to be a potential α-amylase inhibitor in DM. And setting the stage for further in vitro and in vivo experimental validation. Springer 2024 Article PeerReviewed pdf en http://umpir.ump.edu.my/id/eprint/42377/1/In%20silico%20exploration%20of%20Isoxazole%20derivatives%20of%20usnic%20acid.pdf pdf en http://umpir.ump.edu.my/id/eprint/42377/2/In%20silico%20exploration%20of%20Isoxazole%20derivatives%20of%20usnic%20acid%20-%20novel%20therapeutic%20prospects%20against%20%CE%B1-Amylase%20for%20diabetes%20treatment.pdf Roney, Miah and Issahaku, Abdul Rashid and Huq, A. K. M. Moyeenul and Suhaila, Sapari and Fazira Ilyana, Abdul Razak and Wilhelm, Anke and Normaiza, Zamri and Sharmin, Sabrina and Islam, Md. Robiul and Mohd Fadhlizil Fasihi, Mohd Aluwi (2024) In silico exploration of Isoxazole derivatives of usnic acid: novel therapeutic prospects against α-Amylase for diabetes treatment. Cell Biochemistry and Biophysics. pp. 1-17. ISSN 1085-9195. (In Press / Online First) (In Press / Online First) https://doi.org/10.1007/s12013-024-01419-1 10.1007/s12013-024-01419-1
institution Universiti Malaysia Pahang Al-Sultan Abdullah
building UMPSA Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Pahang Al-Sultan Abdullah
content_source UMPSA Institutional Repository
url_provider http://umpir.ump.edu.my/
language English
English
topic HD Industries. Land use. Labor
R Medicine (General)
spellingShingle HD Industries. Land use. Labor
R Medicine (General)
Roney, Miah
Issahaku, Abdul Rashid
Huq, A. K. M. Moyeenul
Suhaila, Sapari
Fazira Ilyana, Abdul Razak
Wilhelm, Anke
Normaiza, Zamri
Sharmin, Sabrina
Islam, Md. Robiul
Mohd Fadhlizil Fasihi, Mohd Aluwi
In silico exploration of Isoxazole derivatives of usnic acid: novel therapeutic prospects against α-Amylase for diabetes treatment
description Diabetes mellitus (DM) a metabolic disorder characterized by high blood sugar levels causing damage to various organs over time. Current anti-diabetic drugs have limitations and side effects, prompting a search for new inhibitors targeting the α-amylase enzyme. This study aims to discover such inhibitors from thirty isoxazole derivatives of usnic acid using in silico approaches. The potential inhibitory effects of compounds were investigated using ADMET, molecular docking, molecular dynamic simulation, principal component analysis and density functional theory studies. ADMET analysis exhibited a wide range of physicochemical, pharmacokinetic, and drug-like qualities with no significant side effects which were then investigated using molecular docking experiment to determine the lead compound with the best binding affinity for the α-amylase enzyme. All compounds showed good binding affinity against α-amylase enzyme (−7.9 to −9.2 kcal/mol) where compound-13 showed the best binding affinity of −9.2 kcal/mol forming hydrogen bonds with Leu162, Tyr62, Glu233 and Asp300 amino acids. Furthermore, the binding posture and the stability of the compound-13-α-amylase enzyme complex was confirmed by molecular dynamic simulation experiment. Moreover, compound-13 showed binding energy value of −27.92 ± 5.61 kcal/mol, which indicated it could be an α-amylase inhibitor. Additionally, the reactivity of compound-13 was further confirmed by density functional theory analysis. The above findings suggest compound-13 to be a potential α-amylase inhibitor in DM. And setting the stage for further in vitro and in vivo experimental validation.
format Article
author Roney, Miah
Issahaku, Abdul Rashid
Huq, A. K. M. Moyeenul
Suhaila, Sapari
Fazira Ilyana, Abdul Razak
Wilhelm, Anke
Normaiza, Zamri
Sharmin, Sabrina
Islam, Md. Robiul
Mohd Fadhlizil Fasihi, Mohd Aluwi
author_facet Roney, Miah
Issahaku, Abdul Rashid
Huq, A. K. M. Moyeenul
Suhaila, Sapari
Fazira Ilyana, Abdul Razak
Wilhelm, Anke
Normaiza, Zamri
Sharmin, Sabrina
Islam, Md. Robiul
Mohd Fadhlizil Fasihi, Mohd Aluwi
author_sort Roney, Miah
title In silico exploration of Isoxazole derivatives of usnic acid: novel therapeutic prospects against α-Amylase for diabetes treatment
title_short In silico exploration of Isoxazole derivatives of usnic acid: novel therapeutic prospects against α-Amylase for diabetes treatment
title_full In silico exploration of Isoxazole derivatives of usnic acid: novel therapeutic prospects against α-Amylase for diabetes treatment
title_fullStr In silico exploration of Isoxazole derivatives of usnic acid: novel therapeutic prospects against α-Amylase for diabetes treatment
title_full_unstemmed In silico exploration of Isoxazole derivatives of usnic acid: novel therapeutic prospects against α-Amylase for diabetes treatment
title_sort in silico exploration of isoxazole derivatives of usnic acid: novel therapeutic prospects against α-amylase for diabetes treatment
publisher Springer
publishDate 2024
url http://umpir.ump.edu.my/id/eprint/42377/1/In%20silico%20exploration%20of%20Isoxazole%20derivatives%20of%20usnic%20acid.pdf
http://umpir.ump.edu.my/id/eprint/42377/2/In%20silico%20exploration%20of%20Isoxazole%20derivatives%20of%20usnic%20acid%20-%20novel%20therapeutic%20prospects%20against%20%CE%B1-Amylase%20for%20diabetes%20treatment.pdf
http://umpir.ump.edu.my/id/eprint/42377/
https://doi.org/10.1007/s12013-024-01419-1
_version_ 1822924615945551872
score 13.235362

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