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)
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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.pdf Restricted to Repository staff only Download (2MB) | Request a copy |
Abstract
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.
| Item Type: | Article |
|---|---|
| Additional Information: | Indexed by Scopus |
| Uncontrolled Keywords: | IL-6; MD simulation; molecular docking; QSAR; Wound healing; β-cycloidal-derived mono-carbonyl curcumin analogs |
| Subjects: | H Social Sciences > HD Industries. Land use. Labor T Technology > TP Chemical technology |
| Faculty/Division: | Faculty of Industrial Sciences And Technology Institute of Postgraduate Studies Centre for Bioaromatic Research (Bioaromatic Centre) Faculty of Chemical and Process Engineering Technology |
| Depositing User: | Miss Amelia Binti Hasan |
| Date Deposited: | 25 Jun 2024 09:42 |
| Last Modified: | 25 Jun 2024 09:42 |
| URI: | http://umpir.ump.edu.my/id/eprint/41683 |
| Download Statistic: | View Download Statistics |
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