naa a22 4500 510734014 CHVBK 20180411083003.0 cr unu---uuuuu 180411e20130501xx s 000 0 eng 10.1007/s12039-013-0411-0 doi (NATIONALLICENCE)springer-10.1007/s12039-013-0411-0 The effects of urea, guanidinium chloride and sorbitol on porphyrin aggregation: Molecular dynamics simulation [Elektronische Daten] [MARYAM GHADAMGAHI, DAVOOD AJLOO] This paper compares the inhibition effect of porphyrin aggregation in the presence of urea, guanidinium chloride (Gdn) and sorbitol by molecular dynamics simulation. It demonstrates that porphyrin aggregation increases in sorbitol, but decreases towards addition of urea and Gdn. It shows that urea, Gdn and sorbitol can have a large effect — positive or negative, depending on the concentration — on the aggregation of the porphyrin. The effect of urea, Gdn and sorbitol on porphyrin aggregation has been inferred from the effect of these solutes on the hydration layer of porphyrin. It appears that the Gdn is more suitable than urea for decreasing the hydration layer of porphyrin while several osmolites like sorbitol are known to increase hydration layer and thus might stabilize the porphyrin aggregation. Results of radial distribution function (RDF), distributed atoms or molecules around target species, indicated that the increase and exclusion of solvent around porphyrin by osmolytes and Gdn would affect significantly on porphyrin aggregation. There was a sizeable difference in potency between the Gdn and urea, with the urea being less potent to decrease hydration layer and porphyrin aggregation. Graphical Abstract A comparative study of the effect of urea, guanidinium chloride (Gdn) and sorbitol on porphyrin aggregation was carried out by molecular dynamics simulation. The aggregation increases in sorbitol, but decreases upon addition of urea and Gdn. Indian Academy of Sciences, 2013 Porphyrin nationallicence molecular dynamics simulation nationallicence urea nationallicence sorbitol nationallicence radial distribution function nationallicence aggregation nationallicence GHADAMGAHI MARYAM School of Chemistry, Damghan University, Damghan, Iran aut AJLOO DAVOOD School of Chemistry, Damghan University, Damghan, Iran aut Journal of Chemical Sciences Springer-Verlag 125/3(2013-05-01), 627-641 0974-3626 125:3<627 2013 125 12039 https://doi.org/10.1007/s12039-013-0411-0 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s12039-013-0411-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- GHADAMGAHI MARYAM School of Chemistry, Damghan University, Damghan, Iran aut NATIONALLICENCE 700 1- AJLOO DAVOOD School of Chemistry, Damghan University, Damghan, Iran aut NATIONALLICENCE 773 0- Journal of Chemical Sciences Springer-Verlag 125/3(2013-05-01), 627-641 0974-3626 125:3<627 2013 125 12039 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer