Bridging Molecular Docking to Molecular Dynamics to Enlighten Recognition Processes of Tailored D-A/D-A-D Types' AIEgens with HSA/BSA
Fluorescence imaging-assisted photodynamic therapy (PDT) allows accurate tumor visualization and potentially prevents long-term side effects of cancer. Therefore, the development of photosensitizers emitting light, particularly in the near-infrared region (NIR), is essential for enhancing the effica...
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Çanakkale Onsekiz Mart University
2023-09-01
|
| Series: | Journal of Advanced Research in Natural and Applied Sciences |
| Subjects: | |
| Online Access: | https://dergipark.org.tr/en/download/article-file/2697190 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1832095519338397696 |
|---|---|
| author | Harun Nalçakan Gülbin Kurtay |
| author_facet | Harun Nalçakan Gülbin Kurtay |
| author_sort | Harun Nalçakan |
| collection | DOAJ |
| description | Fluorescence imaging-assisted photodynamic therapy (PDT) allows accurate tumor visualization and potentially prevents long-term side effects of cancer. Therefore, the development of photosensitizers emitting light, particularly in the near-infrared region (NIR), is essential for enhancing the efficacy of cancer therapy. On this premise, the formation of a stabilized complex between an organic dye and a target macromolecule improves fluorescence efficiency. In this scope, we performed a detailed molecular dock-ing study of Donor (D)-Acceptor (A) or D-A-D type luminogens with two blood proteins; namely bovine serum albumin (BSA) and human serum albumin (HSA), which appeared as robust carriers of several pharmaceuticals against preliminary cancer diseases. Our results revealed that the binding scores of the Dn-An or Dn-An-Dn:BSA complexes ranged from -8.5 to -11.7 kcal/mol while Dn-An or Dn-An-Dn:HSA complexes showed scores varying from -8.4 to -10.5 kcal/mol. Subsequently, molecular dynamics simu-lations were also performed for the best-docked ligands: macromolecule complexes; namely D1A1D1:BSA and D1A1:HSA, to enlighten various structural parameters. Based on the predicted root-mean-square deviation (RMSD) values (on average), the D1A1D1:BSA complex was found to be 0.319 nm, while the D1A1:HSA complex was determined as 0.284 nm. In addition, the root-mean-square fluctuations (RMSF) analyses (on average) revealed that D1A1D1:BSA (0.152 nm) was slightly more flexible than D1A1:HSA (0.160 nm). |
| format | Article |
| id | doaj-art-f60baf1164d64207999a1f03d8130102 |
| institution | Kabale University |
| issn | 2757-5195 |
| language | English |
| publishDate | 2023-09-01 |
| publisher | Çanakkale Onsekiz Mart University |
| record_format | Article |
| series | Journal of Advanced Research in Natural and Applied Sciences |
| spelling | doaj-art-f60baf1164d64207999a1f03d81301022025-02-05T17:57:35ZengÇanakkale Onsekiz Mart UniversityJournal of Advanced Research in Natural and Applied Sciences2757-51952023-09-019367068710.28979/jarnas.1186322453Bridging Molecular Docking to Molecular Dynamics to Enlighten Recognition Processes of Tailored D-A/D-A-D Types' AIEgens with HSA/BSAHarun Nalçakan0https://orcid.org/0000-0003-3821-8681Gülbin Kurtay1https://orcid.org/0000-0003-0920-8409ANKARA UNIVERSITYANKARA UNIVERSITYFluorescence imaging-assisted photodynamic therapy (PDT) allows accurate tumor visualization and potentially prevents long-term side effects of cancer. Therefore, the development of photosensitizers emitting light, particularly in the near-infrared region (NIR), is essential for enhancing the efficacy of cancer therapy. On this premise, the formation of a stabilized complex between an organic dye and a target macromolecule improves fluorescence efficiency. In this scope, we performed a detailed molecular dock-ing study of Donor (D)-Acceptor (A) or D-A-D type luminogens with two blood proteins; namely bovine serum albumin (BSA) and human serum albumin (HSA), which appeared as robust carriers of several pharmaceuticals against preliminary cancer diseases. Our results revealed that the binding scores of the Dn-An or Dn-An-Dn:BSA complexes ranged from -8.5 to -11.7 kcal/mol while Dn-An or Dn-An-Dn:HSA complexes showed scores varying from -8.4 to -10.5 kcal/mol. Subsequently, molecular dynamics simu-lations were also performed for the best-docked ligands: macromolecule complexes; namely D1A1D1:BSA and D1A1:HSA, to enlighten various structural parameters. Based on the predicted root-mean-square deviation (RMSD) values (on average), the D1A1D1:BSA complex was found to be 0.319 nm, while the D1A1:HSA complex was determined as 0.284 nm. In addition, the root-mean-square fluctuations (RMSF) analyses (on average) revealed that D1A1D1:BSA (0.152 nm) was slightly more flexible than D1A1:HSA (0.160 nm).https://dergipark.org.tr/en/download/article-file/2697190bsahsaluminogensmolecular dockingmolecular dynamics |
| spellingShingle | Harun Nalçakan Gülbin Kurtay Bridging Molecular Docking to Molecular Dynamics to Enlighten Recognition Processes of Tailored D-A/D-A-D Types' AIEgens with HSA/BSA Journal of Advanced Research in Natural and Applied Sciences bsa hsa luminogens molecular docking molecular dynamics |
| title | Bridging Molecular Docking to Molecular Dynamics to Enlighten Recognition Processes of Tailored D-A/D-A-D Types' AIEgens with HSA/BSA |
| title_full | Bridging Molecular Docking to Molecular Dynamics to Enlighten Recognition Processes of Tailored D-A/D-A-D Types' AIEgens with HSA/BSA |
| title_fullStr | Bridging Molecular Docking to Molecular Dynamics to Enlighten Recognition Processes of Tailored D-A/D-A-D Types' AIEgens with HSA/BSA |
| title_full_unstemmed | Bridging Molecular Docking to Molecular Dynamics to Enlighten Recognition Processes of Tailored D-A/D-A-D Types' AIEgens with HSA/BSA |
| title_short | Bridging Molecular Docking to Molecular Dynamics to Enlighten Recognition Processes of Tailored D-A/D-A-D Types' AIEgens with HSA/BSA |
| title_sort | bridging molecular docking to molecular dynamics to enlighten recognition processes of tailored d a d a d types aiegens with hsa bsa |
| topic | bsa hsa luminogens molecular docking molecular dynamics |
| url | https://dergipark.org.tr/en/download/article-file/2697190 |
| work_keys_str_mv | AT harunnalcakan bridgingmoleculardockingtomoleculardynamicstoenlightenrecognitionprocessesoftailoreddadadtypesaiegenswithhsabsa AT gulbinkurtay bridgingmoleculardockingtomoleculardynamicstoenlightenrecognitionprocessesoftailoreddadadtypesaiegenswithhsabsa |