About: A common feature pharmacophore for FDA-approved drugs inhibiting the Ebola virus

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An Entity of Type : schema:ScholarlyArticle, within Data Space : wasabi.inria.fr associated with source document(s)

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	A common feature pharmacophore for FDA-approved drugs inhibiting the Ebola virus
Creator	Coffee, Megan Ekins, Sean Freundlich, Joel Fuentes, Gloria Japan, Riken
Source	PMC
abstract	We are currently faced with a global infectious disease crisis which has been anticipated for decades. While many promising biotherapeutics are being tested, the search for a small molecule has yet to deliver an approved drug or therapeutic for the Ebola or similar filoviruses that cause haemorrhagic fever. Two recent high throughput screens published in 2013 did however identify several hits that progressed to animal studies that are FDA approved drugs used for other indications. The current computational analysis uses these molecules from two different structural classes to construct a common features pharmacophore. This ligand-based pharmacophore implicates a possible common target or mechanism that could be further explored. A recent structure based design project yielded nine co-crystal structures of pyrrolidinone inhibitors bound to the viral protein 35 (VP35). When receptor-ligand pharmacophores based on the analogs of these molecules and the protein structures were constructed, the molecular features partially overlapped with the common features of solely ligand-based pharmacophore models based on FDA approved drugs. These previously identified FDA approved drugs with activity against Ebola were therefore docked into this protein. The antimalarials chloroquine and amodiaquine docked favorably in VP35. We propose that these drugs identified to date as inhibitors of the Ebola virus may be targeting VP35. These computational models may provide preliminary insights into the molecular features that are responsible for their activity against Ebola virus in vitro and in vivo and we propose that this hypothesis could be readily tested.
has issue date	2014-12-12(xsd:dateTime)
bibo:doi	10.12688/f1000research.5741.2
bibo:pmid	25653841
has license	cc-by
sha1sum (hex)	a401eee90cc270520c65bc001f31a617f4edb7df
schema:url	https://doi.org/10.12688/f1000research.5741.2
resource representing a document's title	A common feature pharmacophore for FDA-approved drugs inhibiting the Ebola virus
has PubMed Central identifier	PMC4304229
has PubMed identifier	25653841
schema:publication	F1000Res
resource representing a document's body	covid:a401eee90cc270520c65bc001f31a617f4edb7df#body_text
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