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Insights Into the Molecular Interaction Between Two Polyoxygenated Cinnamoylcoumarin Derivatives and Human Serum Albumin Publisher Pubmed



Khammari A1 ; Saboury AA1 ; Karimijafari MH1 ; Khoobi M2, 3 ; Ghasemi A1 ; Yousefinejad S4 ; Abouzied OK5
Authors
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Authors Affiliations
  1. 1. Institute of Biochemistry and Biophysics, Center of Excellence in Biothermodynamics, University of Tehran, P.O. Box 13145-1384, Tehran, Iran
  2. 2. Department of Medicinal Chemistry, Faculty of Pharmacy, Pharmaceutical Science Research Center, Tehran University of Medical Science, Tehran, Iran
  3. 3. Department of Pharmaceutical Biomaterials, Medical Biomaterials Research Center, Faculty of Pharmacy, Tehran University of Medical Sciences, Tehran, Iran
  4. 4. Research Center for Health Sciences, School of Health, Shiraz University of Medical Sciences, Shiraz, Iran
  5. 5. Department of Chemistry, Faculty of Science, Sultan Qaboos University, P.O. Box 36 Postal Code 123, Muscat, Oman

Source: Physical Chemistry Chemical Physics Published:2017


Abstract

Ligand binding studies on human serum albumin (HSA) are crucial in determining the pharmacological properties of drug candidates. Here, two representatives of coumarin-chalcone hybrids were selected and their binding mechanism was identified via thermodynamics techniques, curve resolution analysis and computational methods at molecular levels. The binding parameters were derived using spectroscopic approaches and the results point to only one pocket located near the Trp214 residue in subdomain IIA of HSA. The protein tertiary structure was altered during ligand binding and formed an intermediate structure to create stronger ligand binding interactions. The best binding mode of the ligand was initially estimated by docking on an ensemble of HSA crystallographic structures and by molecular dynamics (MD) simulations. Per residue interaction energies were calculated over the MD trajectories as well. Reasonable agreement was found between experimental and theoretical results about the nature of binding, which was dominated by hydrogen bonding and van der Waals contributions. © the Owner Societies 2017.