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Identification of β-cycloidal-derived mono-carbonyl curcumin analogs as potential interleukin-6 inhibitor to treat wound healing through QSAR, molecular docking, MD simulation, MM-GBSA calculation

Interleukin-6 (IL-6) is a cytokine that involved in the different phases of wound healing. It is responsible for promoting inflammation, regulating tissue repair scar formation, stimulating the production of extracellular matrix components and recruiting immune cells to the wound site. Therefore, su...

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Main Authors: Forid, Md Shaekh, Patil, Rajesh B., Roney, Miah, Huq, A. K. M. Moyeenul, Mohd Hamzah, Mohd Nasir, Mohd Fadhlizil Fasihi, Mohd Aluwi, Muhammad Saupi, Azuri, Wan Maznah, Wan Ishak
Format: Article
Language:English
English
Published: Taylor & Francis 2024
Subjects:
HD Industries. Land use. Labor
TP Chemical technology
Online Access:http://umpir.ump.edu.my/id/eprint/41683/1/Identification%20of%20%CE%B2-cycloidal-derived%20mono-carbonyl%20curcumin%20analogs%20as%20potential%20interleukin-6%20inhibitor%20to%20treat%20wound%20healing%20through%20QSAR.pdf
http://umpir.ump.edu.my/id/eprint/41683/2/Identification%20of%20%CE%B2-cycloidal-derived%20mono-carbonyl%20curcumin%20analogs%20as%20potential%20interleukin-6%20inhibitor%20to%20treat%20wound%20healing%20through%20QSAR%2C%20molecular%20docking%2C%20MD%20simulation%2C%20MM-GBSA%20calculation.pdf
http://umpir.ump.edu.my/id/eprint/41683/
https://doi.org/10.1080/07391102.2024.2331089
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spelling my.ump.umpir.416832024-06-25T09:42:39Z http://umpir.ump.edu.my/id/eprint/41683/ Identification of β-cycloidal-derived mono-carbonyl curcumin analogs as potential interleukin-6 inhibitor to treat wound healing through QSAR, molecular docking, MD simulation, MM-GBSA calculation Forid, Md Shaekh Patil, Rajesh B. Roney, Miah Huq, A. K. M. Moyeenul Mohd Hamzah, Mohd Nasir Mohd Fadhlizil Fasihi, Mohd Aluwi Muhammad Saupi, Azuri Wan Maznah, Wan Ishak HD Industries. Land use. Labor TP Chemical technology Interleukin-6 (IL-6) is a cytokine that involved in the different phases of wound healing. It is responsible for promoting inflammation, regulating tissue repair scar formation, stimulating the production of extracellular matrix components and recruiting immune cells to the wound site. Therefore, suppressing IL-6 is beneficial for wound healing. However, no small molecules are currently available in the market against the IL-6. As a result, this research gap motivates us to find a potential inhibitor. This study aimed to investigate the wound healing potential of novel β-cycloidal-derived mono-carbonyl curcumin analogs reported in the literature through screening a series of computational studies. The calculated pIC50 value of 18 compounds (below 10) showed that all compounds may have potential therapeutic efficacy. Molecular docking studies revealed that compound C12 (−45.6044 kcal/mol) bound most strongly in the active site of IL-6 compared to the FDA-approved drug clindamycin (−42.3223). The Molecular Dynamic (MD) simulation displayed that lead compound C12 had the highest stability in the active site of IL-6 compared to the reference drug clindamycin. Furthermore, MMGBSA results indicated that C12 (−20.28 kcal/mol) had the highest binding energy compared to clindamycin (−8.36 kcal/mol). The ADMET analysis predicted that C12 are favourable for drug candidates. This study recommended compound C12 as a lead IL-6 inhibitor for future testing and development as therapeutics for wound healing. Taylor & Francis 2024 Article NonPeerReviewed pdf en http://umpir.ump.edu.my/id/eprint/41683/1/Identification%20of%20%CE%B2-cycloidal-derived%20mono-carbonyl%20curcumin%20analogs%20as%20potential%20interleukin-6%20inhibitor%20to%20treat%20wound%20healing%20through%20QSAR.pdf pdf en http://umpir.ump.edu.my/id/eprint/41683/2/Identification%20of%20%CE%B2-cycloidal-derived%20mono-carbonyl%20curcumin%20analogs%20as%20potential%20interleukin-6%20inhibitor%20to%20treat%20wound%20healing%20through%20QSAR%2C%20molecular%20docking%2C%20MD%20simulation%2C%20MM-GBSA%20calculation.pdf Forid, Md Shaekh and Patil, Rajesh B. and Roney, Miah and Huq, A. K. M. Moyeenul and Mohd Hamzah, Mohd Nasir and Mohd Fadhlizil Fasihi, Mohd Aluwi and Muhammad Saupi, Azuri and Wan Maznah, Wan Ishak (2024) Identification of β-cycloidal-derived mono-carbonyl curcumin analogs as potential interleukin-6 inhibitor to treat wound healing through QSAR, molecular docking, MD simulation, MM-GBSA calculation. Journal of Biomolecular Structure and Dynamics. pp. 1-13. ISSN 0739-1102. (In Press / Online First) (In Press / Online First) https://doi.org/10.1080/07391102.2024.2331089 10.1080/07391102.2024.2331089
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
TP Chemical technology
spellingShingle HD Industries. Land use. Labor
TP Chemical technology
Forid, Md Shaekh
Patil, Rajesh B.
Roney, Miah
Huq, A. K. M. Moyeenul
Mohd Hamzah, Mohd Nasir
Mohd Fadhlizil Fasihi, Mohd Aluwi
Muhammad Saupi, Azuri
Wan Maznah, Wan Ishak
Identification of β-cycloidal-derived mono-carbonyl curcumin analogs as potential interleukin-6 inhibitor to treat wound healing through QSAR, molecular docking, MD simulation, MM-GBSA calculation
description Interleukin-6 (IL-6) is a cytokine that involved in the different phases of wound healing. It is responsible for promoting inflammation, regulating tissue repair scar formation, stimulating the production of extracellular matrix components and recruiting immune cells to the wound site. Therefore, suppressing IL-6 is beneficial for wound healing. However, no small molecules are currently available in the market against the IL-6. As a result, this research gap motivates us to find a potential inhibitor. This study aimed to investigate the wound healing potential of novel β-cycloidal-derived mono-carbonyl curcumin analogs reported in the literature through screening a series of computational studies. The calculated pIC50 value of 18 compounds (below 10) showed that all compounds may have potential therapeutic efficacy. Molecular docking studies revealed that compound C12 (−45.6044 kcal/mol) bound most strongly in the active site of IL-6 compared to the FDA-approved drug clindamycin (−42.3223). The Molecular Dynamic (MD) simulation displayed that lead compound C12 had the highest stability in the active site of IL-6 compared to the reference drug clindamycin. Furthermore, MMGBSA results indicated that C12 (−20.28 kcal/mol) had the highest binding energy compared to clindamycin (−8.36 kcal/mol). The ADMET analysis predicted that C12 are favourable for drug candidates. This study recommended compound C12 as a lead IL-6 inhibitor for future testing and development as therapeutics for wound healing.
format Article
author Forid, Md Shaekh
Patil, Rajesh B.
Roney, Miah
Huq, A. K. M. Moyeenul
Mohd Hamzah, Mohd Nasir
Mohd Fadhlizil Fasihi, Mohd Aluwi
Muhammad Saupi, Azuri
Wan Maznah, Wan Ishak
author_facet Forid, Md Shaekh
Patil, Rajesh B.
Roney, Miah
Huq, A. K. M. Moyeenul
Mohd Hamzah, Mohd Nasir
Mohd Fadhlizil Fasihi, Mohd Aluwi
Muhammad Saupi, Azuri
Wan Maznah, Wan Ishak
author_sort Forid, Md Shaekh
title Identification of β-cycloidal-derived mono-carbonyl curcumin analogs as potential interleukin-6 inhibitor to treat wound healing through QSAR, molecular docking, MD simulation, MM-GBSA calculation
title_short Identification of β-cycloidal-derived mono-carbonyl curcumin analogs as potential interleukin-6 inhibitor to treat wound healing through QSAR, molecular docking, MD simulation, MM-GBSA calculation
title_full Identification of β-cycloidal-derived mono-carbonyl curcumin analogs as potential interleukin-6 inhibitor to treat wound healing through QSAR, molecular docking, MD simulation, MM-GBSA calculation
title_fullStr Identification of β-cycloidal-derived mono-carbonyl curcumin analogs as potential interleukin-6 inhibitor to treat wound healing through QSAR, molecular docking, MD simulation, MM-GBSA calculation
title_full_unstemmed Identification of β-cycloidal-derived mono-carbonyl curcumin analogs as potential interleukin-6 inhibitor to treat wound healing through QSAR, molecular docking, MD simulation, MM-GBSA calculation
title_sort identification of β-cycloidal-derived mono-carbonyl curcumin analogs as potential interleukin-6 inhibitor to treat wound healing through qsar, molecular docking, md simulation, mm-gbsa calculation
publisher Taylor & Francis
publishDate 2024
url http://umpir.ump.edu.my/id/eprint/41683/1/Identification%20of%20%CE%B2-cycloidal-derived%20mono-carbonyl%20curcumin%20analogs%20as%20potential%20interleukin-6%20inhibitor%20to%20treat%20wound%20healing%20through%20QSAR.pdf
http://umpir.ump.edu.my/id/eprint/41683/2/Identification%20of%20%CE%B2-cycloidal-derived%20mono-carbonyl%20curcumin%20analogs%20as%20potential%20interleukin-6%20inhibitor%20to%20treat%20wound%20healing%20through%20QSAR%2C%20molecular%20docking%2C%20MD%20simulation%2C%20MM-GBSA%20calculation.pdf
http://umpir.ump.edu.my/id/eprint/41683/
https://doi.org/10.1080/07391102.2024.2331089
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score 13.235362

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