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2017 ; 7
(1
): 11689
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Design of Multivalent Inhibitors for Preventing Cellular Uptake
#MMPMID28916832
Schubertová V
; Martinez-Veracoechea FJ
; Vácha R
Sci Rep
2017[Sep]; 7
(1
): 11689
PMID28916832
show ga
Cellular entry, the first crucial step of viral infection, can be inhibited by
molecules adsorbed on the virus surface. However, apart from using stronger
affinity, little is known about the properties of such inhibitors that could
increase their effectiveness. Our simulations showed that multivalent inhibitors
can be designed to be much more efficient than their monovalent counterparts. For
example, for our particular simulation model, a single multivalent inhibitor
spanning 5 to 6 binding sites is enough to prevent the uptake compared to the
required 1/3 of all the receptor binding sites needed to be blocked by monovalent
inhibitors. Interestingly, multivalent inhibitors are more efficient in
inhibiting the uptake not only due to their increased affinity but mainly due to
the co-localization of the inhibited receptor binding sites at the virion's
surface. Furthermore, we show that Janus-like inhibitors do not induce virus
aggregation. Our findings may be generalized to other uptake processes including
bacteria and drug-delivery.
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