title: Multi-spectroscopic and molecular modeling investigation of the interactions between prantschimgin and matrix metalloproteinase 9 (MMP9).
abstract: The binding of prantschimgin (PRAN) to matrix metalloproteinase 9 (MMP9) was investigated using multiple techniques. Fluorescence spectroscopy showed that PRAN could quench the MMP9 fluorescence spectra. Changes in the UV/vis and Fourier transform infrared (FTIR) spectra were observed upon ligand binding, along with a significant degree of tryptophan fluorescence quenching on complex formation. The interaction of PRAN with MMP9 has also been studied using molecular docking and molecular dynamics (MD) simulation. The binding models demonstrated aspects of PRAN's conformation, active site interaction, important amino acids and hydrogen bonding. Computational mapping of the possible binding site of PRAN revealed that the ligand is bound in a large hydrophobic cavity of MMP9. The MD simulation results suggested that this ligand can interact with the protein, with little affecting the secondary structure. The results not only lead to a better understanding of interactions between PRAN and MMP9, but also provide useful data about the influence of PRAN on the structural conformation. The data provided in this study will be useful for designing a new agonist of MMP9 with the desired activity.
authors: Novel Drug Delivery Research Center, School of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah, Iran.
authors: Yalda
authors: Y
authors: Shokoohinia
authors: Student Research Committee School of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah, Iran.
authors: Shayesteh
authors: S
authors: Gheibi
authors: Pharmacology and Toxicology Department, School of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah, Iran.
authors: Amir
authors: A
authors: Kiani
authors: Novel Drug Delivery Research Center, School of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah, Iran.
authors: Komail
authors: K
authors: Sadrjavadi
authors: Nano Drug Delivery Research Center, School of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah, Iran.
authors: Amin
authors: A
authors: Nowroozi
authors: Medical Biology Research Center, Kermanshah University of Medical Sciences, Kermanshah, Iran.
authors: Mohsen
authors: M
authors: Shahlaei
mesh_terms: D003374:Coumarins / Q000737:chemistry*; D020780:Matrix Metalloproteinase 9 / Q000737:chemistry* / Q000378:metabolism; D008958:Models, Molecular; D015394:Molecular Structure; D013050:Spectrometry, Fluorescence; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D003374:Coumarins; C000613209:prantschimgin; D020780:Matrix Metalloproteinase 9
keywords: anticancer activity; coumarin derivatives; fluorescence spectroscopy; ligand-protein interactions; matrix metalloproteinase