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Virtual screening of pyrazole derivatives of usnic acid as new class of anti-hyperglycemic agents against PPARγ agonists

The finest sources of therapeutic agents are natural products, and usnic acid is a secondary metabolite derived from lichen that has a wide range of biological actions, including anti-viral, anti-cancer, anti-bacterial, and anti-diabetic (hyperglycemia). Based on the hyperglycemia activity of UA, th...

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Main Authors: Roney, Miah, Issahaku, Abdul Rashid, Mohd Fadhlizil Fasihi, Mohd Aluwi
Format: Article
Language:English
English
Published: Springer 2023
Subjects:
Q Science (General)
TP Chemical technology
Online Access:http://umpir.ump.edu.my/id/eprint/40824/1/Virtual%20screening%20of%20pyrazole%20derivatives%20of%20usnic%20acid.pdf
http://umpir.ump.edu.my/id/eprint/40824/2/Virtual%20screening%20of%20pyrazole%20derivatives%20of%20usnic%20acid%20as%20new%20class.pdf
http://umpir.ump.edu.my/id/eprint/40824/
https://doi.org/10.1007/s40203-023-00176-y
https://doi.org/10.1007/s40203-023-00176-y
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spelling my.ump.umpir.408242024-04-01T06:41:12Z http://umpir.ump.edu.my/id/eprint/40824/ Virtual screening of pyrazole derivatives of usnic acid as new class of anti-hyperglycemic agents against PPARγ agonists Roney, Miah Issahaku, Abdul Rashid Mohd Fadhlizil Fasihi, Mohd Aluwi Q Science (General) TP Chemical technology The finest sources of therapeutic agents are natural products, and usnic acid is a secondary metabolite derived from lichen that has a wide range of biological actions, including anti-viral, anti-cancer, anti-bacterial, and anti-diabetic (hyperglycemia). Based on the hyperglycemia activity of UA, this work seeks to identify new anti-hyperglycemia medicines by virtual screening of pyrazole derivatives of UA. Seven hit compounds (Compounds 1, 5, 6, 7, 17, 18 and 33), which finally go through docking-based screening to produce the lead molecule, were identified by the physicochemical attributes, drug-likeliness, and ADMET prediction. The docking score for the chosen compounds containing PPARγ agonists ranged from -7.6 to -9.2 kcal/mol, whereas the docking goal for compounds 5, 6, and 7 was -9.2 kcal/mol. Based on the binding energy and bound amino acid residues as well as compared to the reference compound, compound-6 considered as lead compound. Furthermore, the MD simulation of 3CS8-Compound-6 and 3CS8-Rosiglitazone complexes were performed to verify the stability of these complexes and the binding posture acquired in docking experiments. The compound-6 had strong pharmacological characteristics, bound to the PPARγ agonist active site, and was expected to reduce the activity of the receptor, according to the virtual screening results. It must be justified to conduct both in-vitro and in-vivo experiments to examine the efficacy of this compound. Springer 2023-11 Article PeerReviewed pdf en http://umpir.ump.edu.my/id/eprint/40824/1/Virtual%20screening%20of%20pyrazole%20derivatives%20of%20usnic%20acid.pdf pdf en http://umpir.ump.edu.my/id/eprint/40824/2/Virtual%20screening%20of%20pyrazole%20derivatives%20of%20usnic%20acid%20as%20new%20class.pdf Roney, Miah and Issahaku, Abdul Rashid and Mohd Fadhlizil Fasihi, Mohd Aluwi (2023) Virtual screening of pyrazole derivatives of usnic acid as new class of anti-hyperglycemic agents against PPARγ agonists. In Silico Pharmacology, 11 (36). pp. 1-10. ISSN 2193-9616. (Published) https://doi.org/10.1007/s40203-023-00176-y https://doi.org/10.1007/s40203-023-00176-y
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 Q Science (General)
TP Chemical technology
spellingShingle Q Science (General)
TP Chemical technology
Roney, Miah
Issahaku, Abdul Rashid
Mohd Fadhlizil Fasihi, Mohd Aluwi
Virtual screening of pyrazole derivatives of usnic acid as new class of anti-hyperglycemic agents against PPARγ agonists
description The finest sources of therapeutic agents are natural products, and usnic acid is a secondary metabolite derived from lichen that has a wide range of biological actions, including anti-viral, anti-cancer, anti-bacterial, and anti-diabetic (hyperglycemia). Based on the hyperglycemia activity of UA, this work seeks to identify new anti-hyperglycemia medicines by virtual screening of pyrazole derivatives of UA. Seven hit compounds (Compounds 1, 5, 6, 7, 17, 18 and 33), which finally go through docking-based screening to produce the lead molecule, were identified by the physicochemical attributes, drug-likeliness, and ADMET prediction. The docking score for the chosen compounds containing PPARγ agonists ranged from -7.6 to -9.2 kcal/mol, whereas the docking goal for compounds 5, 6, and 7 was -9.2 kcal/mol. Based on the binding energy and bound amino acid residues as well as compared to the reference compound, compound-6 considered as lead compound. Furthermore, the MD simulation of 3CS8-Compound-6 and 3CS8-Rosiglitazone complexes were performed to verify the stability of these complexes and the binding posture acquired in docking experiments. The compound-6 had strong pharmacological characteristics, bound to the PPARγ agonist active site, and was expected to reduce the activity of the receptor, according to the virtual screening results. It must be justified to conduct both in-vitro and in-vivo experiments to examine the efficacy of this compound.
format Article
author Roney, Miah
Issahaku, Abdul Rashid
Mohd Fadhlizil Fasihi, Mohd Aluwi
author_facet Roney, Miah
Issahaku, Abdul Rashid
Mohd Fadhlizil Fasihi, Mohd Aluwi
author_sort Roney, Miah
title Virtual screening of pyrazole derivatives of usnic acid as new class of anti-hyperglycemic agents against PPARγ agonists
title_short Virtual screening of pyrazole derivatives of usnic acid as new class of anti-hyperglycemic agents against PPARγ agonists
title_full Virtual screening of pyrazole derivatives of usnic acid as new class of anti-hyperglycemic agents against PPARγ agonists
title_fullStr Virtual screening of pyrazole derivatives of usnic acid as new class of anti-hyperglycemic agents against PPARγ agonists
title_full_unstemmed Virtual screening of pyrazole derivatives of usnic acid as new class of anti-hyperglycemic agents against PPARγ agonists
title_sort virtual screening of pyrazole derivatives of usnic acid as new class of anti-hyperglycemic agents against pparγ agonists
publisher Springer
publishDate 2023
url http://umpir.ump.edu.my/id/eprint/40824/1/Virtual%20screening%20of%20pyrazole%20derivatives%20of%20usnic%20acid.pdf
http://umpir.ump.edu.my/id/eprint/40824/2/Virtual%20screening%20of%20pyrazole%20derivatives%20of%20usnic%20acid%20as%20new%20class.pdf
http://umpir.ump.edu.my/id/eprint/40824/
https://doi.org/10.1007/s40203-023-00176-y
https://doi.org/10.1007/s40203-023-00176-y
_version_ 1822924254481481728
score 13.235362

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