Bridging Molecular Docking to Molecular Dynamics to Enlighten Recognition Processes of Tailored D-A/D-A-D Types` AIEgens with HSA/BSA

Authors : Harun NALÇAKAN, Gülbin KURTAY

Pages : 670-687

Doi:10.28979/jarnas.1186322

View : 56 | Download : 48

Publication Date : 2023-09-20

Article Type : Research Paper

Abstract :Fluorescence imaging-assisted photodynamic therapy insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(D);-Acceptor insert ignore into journalissuearticles values(A); or D-A-D type luminogens with two blood proteins; namely bovine serum albumin insert ignore into journalissuearticles values(BSA); and human serum albumin insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(RMSD); values insert ignore into journalissuearticles 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 insert ignore into journalissuearticles values(RMSF); analyses insert ignore into journalissuearticles values(on average); revealed that D1A1D1:BSA insert ignore into journalissuearticles values(0.152 nm); was slightly more flexible than D1A1:HSA insert ignore into journalissuearticles values(0.160 nm);.
Keywords : BSA, HSA, luminogens, molecular docking, molecular dynamics