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...
| _version_ | 1848826403991060480 |
|---|---|
| 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 |
| building | UMP Institutional Repository |
| collection | Online Access |
| 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. |
| first_indexed | 2025-11-15T03:44:16Z |
| format | Article |
| id | ump-41683 |
| institution | Universiti Malaysia Pahang |
| institution_category | Local University |
| language | English English |
| last_indexed | 2025-11-15T03:44:16Z |
| publishDate | 2024 |
| publisher | Taylor & Francis |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | ump-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 |
| 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 |
| 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_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_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_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 |
| topic | HD Industries. Land use. Labor TP Chemical technology |
| url | http://umpir.ump.edu.my/id/eprint/41683/ http://umpir.ump.edu.my/id/eprint/41683/ http://umpir.ump.edu.my/id/eprint/41683/ 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 |