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An in silico virtua...
An in silico virtual screening study for the design of norovirus inhibitors : fragment-based molecular docking and binding free energy calculations
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- Lundborg, Magnus (author)
- Stockholms universitet,Institutionen för organisk kemi
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- Ali, Eunus (author)
- Stockholms universitet,Institutionen för organisk kemi
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- Widmalm, Göran (author)
- Stockholms universitet,Institutionen för organisk kemi
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(creator_code:org_t)
- Elsevier BV, 2013
- 2013
- English.
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In: Carbohydrate Research. - : Elsevier BV. - 0008-6215 .- 1873-426X. ; 378, s. 133-138
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http://su.diva-porta...
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https://urn.kb.se/re...
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Abstract
Subject headings
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- Gastrointestinal infections caused by noroviruses may be prevented by the inhibition of their binding to histo-blood group carbohydrate antigens. A fragment-based virtual screening approach was used, employing docking followed by molecular dynamics simulations in order to enable binding free energy calculations using the linear interaction energy method. The resulting structures, composed of high-affinity fragments, can be a good starting point for lead optimizations and four molecules that pass both REOS and SYLVIA filters, which can remove known toxic features and assess the synthetic accessibility, respectively, are proposed as inhibitors.
Subject headings
- NATURVETENSKAP -- Kemi -- Organisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Organic Chemistry (hsv//eng)
Keyword
- Carbohydrate antigen
- Influenza
- Caliciviridae
- In silico screening
- Scoring function
- Ro3
Publication and Content Type
- ref (subject category)
- art (subject category)
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