In silico binding affinity of multi-therapeutic agent Pinostrobin on various mammalian albumins: Computational evaluation of animal models

Pinostrobin as a famous member of flavonoid family has been investigated in terms of its therapeutic effect on a variety of diseases, and positive effect has been reported in many in vitro and in vivo studies. As one of the essential elements of blood plasma in human body, serum albumin functions a carrier protein for fatty acids, hormones, and drugs because of its abundance and strength in blood. For that, serum albumin plays an important role on the understanding of pharmacological effect of the promising therapeutic agent, pinostrobin. For providing insight into the preclinical studies of albumin targeted therapeutics, we, in this study, investigated the binding characteristics of human serum albumin – pinostrobin complex in terms of binding energy, bounded residues, and association constants, and compared them with various mammalian albumins such as goat, bovine, porcine, rabbit, sheep, and dog albumins. We used molecular modeling and molecular docking methods with the softwares PyRX and PyMol. We found that pinostrobin-human serum albumin had an association constant in between (10.26-20.16)105 M-1 with the interaction energy in a range of (-8.2- (-8.6)) kcal/mol. Among animal proteins, porcine (5IIU) and sheep (4LUF) showing the interaction energy of -8.4 kcal/mol and -8.1 kcal/mol, respectively, were found to be the most appropriate animal models to be used in albumin based preclinical investigations.

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