Near-infrared emissive cyanine probes for selective visualization of the physiological and pathophysiological modulation of albumin levels

• With the promising advantages of the near-infrared region (NIR) emissive markers for serum albumin becoming very prominent recently, we devised CyG-NHS as the cyanine derived longest NIR-I emissive optical marker possessing albumin selective recognition ability in diverse biological milieu. Multiscale modeling involving molecular docking, molecular dynamics, and implicit solvent binding free energy calculations have been employed to gain insights into the unique binding ability of the developed probe at domain-I of albumin, in contrast to the good number of domain IIA or IIIA binding probes available in the literature reports. The binding free energy was found to be −31.8 kcal mol−1 majorly predominated by hydrophobic interactions. Besides, the conformational dynamics of CyG-NHS in an aqueous medium and the albumin microenvironment have been comprehensively studied and discussed. The potentiality of this optical platform to monitor the intracellular albumin levels in human hepatoma (HepG2) cells in different pathophysiological states has been demonstrated here. Also, the competency of the phenformin drug in restoring the albumin levels in chronic hyperinsulinemic and hypercholesterolemic in vitro models has been established through the visualization approach. Altogether, the findings of this study throw light on the significance of the development of a suitable optical marker for the visualization of critical bioevents related to albumin. 

Ämnesord

NATURVETENSKAP  -- Kemi -- Materialkemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Materials Chemistry (hsv//eng)

Nyckelord

Binding energy

Free energy

Hydrophobicity

Infrared devices

Molecular dynamics

Probes

Binding free energy

Multiscale modeling

Near Infrared

Near infrared region

Near-infrared

Optical markers

Pathophysiological

Recognition abilities

Selective recognition

Serum albumin

Visualization

fluorescent dye

solvent

chemistry

conformation

human

molecular docking

Fluorescent Dyes

Humans

Molecular Conformation

Molecular Docking Simulation

Solvents

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)