Investigating the potential compounds of Kalanchoe pinnata plant for the treatment of inflammation utilizing molecular docking and molecular dynamic simulation approach
Targeting cyclooxygenase-2 (COX-2) in therapeutic treatments is essential since it is a critical enzyme implicated in the inflammatory response. The goal of the research is to find tiny compounds that resemble natural medicinal possibilities that can reduce inflammation. Using extensive in silico dr...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier B.V.
2025
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| Online Access: | http://umpir.ump.edu.my/id/eprint/44573/ http://umpir.ump.edu.my/id/eprint/44573/1/Investigating%20the%20potential%20compounds%20of%20Kalanchoe%20pinnata%20plant.pdf |
| _version_ | 1848827132717826048 |
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| author | Hamim, S. M. I. Roney, Miah Uddin, Md. Nazim Issahaku, Abdul Rashid Chhando, Kazi Sneha Mohd Fadhlizil Fasihi, Mohd Aluwi Nor Adila, Mhd Omar |
| author_facet | Hamim, S. M. I. Roney, Miah Uddin, Md. Nazim Issahaku, Abdul Rashid Chhando, Kazi Sneha Mohd Fadhlizil Fasihi, Mohd Aluwi Nor Adila, Mhd Omar |
| author_sort | Hamim, S. M. I. |
| building | UMP Institutional Repository |
| collection | Online Access |
| description | Targeting cyclooxygenase-2 (COX-2) in therapeutic treatments is essential since it is a critical enzyme implicated in the inflammatory response. The goal of the research is to find tiny compounds that resemble natural medicinal possibilities that can reduce inflammation. Using extensive in silico drug design methods, such as molecular docking, physicochemical properties, and molecular dynamics (MD) modelling, we screened 78 phytocompounds that were taken from the IMPPAT database and isolated from Kalanchoe pinnata. After evaluating these drugs' binding affinities against COX-2 by molecular docking modelling, two interesting candidates were chosen for more investigation. After being evaluated for their physicochemical characteristics, these chosen compounds outperformed a reference substance. The stability of the protein-ligand complexes was next investigated using molecular dynamic simulations, which verified that IMPHY004388 and IMPHY004619 continued to have stable interactions with the COX-2 binding site. The amalgamated outcomes of molecular docking, physicochemical analysis, and MD simulations indicate that these two compounds have promise as prospective COX-2-targeting anti-inflammatory medicines. |
| first_indexed | 2025-11-15T03:55:51Z |
| format | Article |
| id | ump-44573 |
| institution | Universiti Malaysia Pahang |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T03:55:51Z |
| publishDate | 2025 |
| publisher | Elsevier B.V. |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | ump-445732025-05-27T04:27:25Z http://umpir.ump.edu.my/id/eprint/44573/ Investigating the potential compounds of Kalanchoe pinnata plant for the treatment of inflammation utilizing molecular docking and molecular dynamic simulation approach Hamim, S. M. I. Roney, Miah Uddin, Md. Nazim Issahaku, Abdul Rashid Chhando, Kazi Sneha Mohd Fadhlizil Fasihi, Mohd Aluwi Nor Adila, Mhd Omar Q Science (General) TP Chemical technology Targeting cyclooxygenase-2 (COX-2) in therapeutic treatments is essential since it is a critical enzyme implicated in the inflammatory response. The goal of the research is to find tiny compounds that resemble natural medicinal possibilities that can reduce inflammation. Using extensive in silico drug design methods, such as molecular docking, physicochemical properties, and molecular dynamics (MD) modelling, we screened 78 phytocompounds that were taken from the IMPPAT database and isolated from Kalanchoe pinnata. After evaluating these drugs' binding affinities against COX-2 by molecular docking modelling, two interesting candidates were chosen for more investigation. After being evaluated for their physicochemical characteristics, these chosen compounds outperformed a reference substance. The stability of the protein-ligand complexes was next investigated using molecular dynamic simulations, which verified that IMPHY004388 and IMPHY004619 continued to have stable interactions with the COX-2 binding site. The amalgamated outcomes of molecular docking, physicochemical analysis, and MD simulations indicate that these two compounds have promise as prospective COX-2-targeting anti-inflammatory medicines. Elsevier B.V. 2025 Article PeerReviewed pdf en cc_by_4 http://umpir.ump.edu.my/id/eprint/44573/1/Investigating%20the%20potential%20compounds%20of%20Kalanchoe%20pinnata%20plant.pdf Hamim, S. M. I. and Roney, Miah and Uddin, Md. Nazim and Issahaku, Abdul Rashid and Chhando, Kazi Sneha and Mohd Fadhlizil Fasihi, Mohd Aluwi and Nor Adila, Mhd Omar (2025) Investigating the potential compounds of Kalanchoe pinnata plant for the treatment of inflammation utilizing molecular docking and molecular dynamic simulation approach. In Silico Research in Biomedicine, 1 (100007). pp. 1-8. ISSN 3050-7871. (Published) https://doi.org/10.1016/j.insi.2025.100007 https://doi.org/10.1016/j.insi.2025.100007 |
| spellingShingle | Q Science (General) TP Chemical technology Hamim, S. M. I. Roney, Miah Uddin, Md. Nazim Issahaku, Abdul Rashid Chhando, Kazi Sneha Mohd Fadhlizil Fasihi, Mohd Aluwi Nor Adila, Mhd Omar Investigating the potential compounds of Kalanchoe pinnata plant for the treatment of inflammation utilizing molecular docking and molecular dynamic simulation approach |
| title | Investigating the potential compounds of Kalanchoe pinnata plant for the treatment of inflammation utilizing molecular docking and molecular dynamic simulation approach |
| title_full | Investigating the potential compounds of Kalanchoe pinnata plant for the treatment of inflammation utilizing molecular docking and molecular dynamic simulation approach |
| title_fullStr | Investigating the potential compounds of Kalanchoe pinnata plant for the treatment of inflammation utilizing molecular docking and molecular dynamic simulation approach |
| title_full_unstemmed | Investigating the potential compounds of Kalanchoe pinnata plant for the treatment of inflammation utilizing molecular docking and molecular dynamic simulation approach |
| title_short | Investigating the potential compounds of Kalanchoe pinnata plant for the treatment of inflammation utilizing molecular docking and molecular dynamic simulation approach |
| title_sort | investigating the potential compounds of kalanchoe pinnata plant for the treatment of inflammation utilizing molecular docking and molecular dynamic simulation approach |
| topic | Q Science (General) TP Chemical technology |
| url | http://umpir.ump.edu.my/id/eprint/44573/ http://umpir.ump.edu.my/id/eprint/44573/ http://umpir.ump.edu.my/id/eprint/44573/ http://umpir.ump.edu.my/id/eprint/44573/1/Investigating%20the%20potential%20compounds%20of%20Kalanchoe%20pinnata%20plant.pdf |