About: Repurposing of existing FDA approved drugs for Neprilysin inhibition: an in-silico study

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

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	Repurposing of existing FDA approved drugs for Neprilysin inhibition: an in-silico study
Creator	Kini, Suvarna Kishore, Anoop Kumar, Avinash Manandhar, Suman Pai, Rangnath Rathi, Ekta Sankhe, Runali Sreedhara, K
Source	Elsevier; Medline; PMC
abstract	Neprilysin (NEP) is a neutral endopeptidase with diverse physiological roles in the body. NEP's role in degradation of diverse classes of peptides such as amyloid beta, natriuretic peptide, substance P, angiotensin, endothelins, etc., is associated with pathologies of alzheimer's, kidney and heart disease, obesity, diabetes, and certain malignancies. Hence the functional inhibition of NEP in the above systems can be a good therapeutic target. In the present study, in-silico drug repurposing approach was used to identify NEP inhibitors. Molecular docking was carried out using GLIDE tool and 2934 drugs from the ZINC12 database were screened using high throughput virtual screening (HTVS) followed by standard precision (SP), and extra precision (XP) docking. Based on the XP docking score and ligand interaction, the top 8 hits were subjected to free ligand binding energy calculation, to filter out 4 hits (ZINC000000001427, ZINC000001533877, ZINC000000601283, and ZINC000003831594). Further, induced fit docking-standard precision (IFD-SP) and molecular dynamics (MD) studies were performed. The results obtained from MD +studies suggest that ZINC000000601283-NEP and ZINC000003831594-NEP complexes were most stable for 20ns simulation period as compared to ZINC000001533877-NEP and ZINC000000001427-NEP complexes. Interestingly, ZINC000000601283 and ZINC000003831594 showed similarity in binding with reported NEP inhibitor sacubitrilat. Findings from this study suggest that ZINC000000601283 and ZINC000003831594 may act as NEP inhibitors. In future studies, the role of ZINC000000601283 and ZINC000003831594 in NEP inhibition should be tested in biological systems to evaluate therapeutic effect in NEP associated pathological conditions.
has issue date	2020-08-12(xsd:dateTime)
bibo:doi	10.1016/j.molstruc.2020.129073
bibo:pmid	32834116
has license	no-cc
sha1sum (hex)	3ddeb2023935e6aa21813de624262a70823f1934
schema:url	https://doi.org/10.1016/j.molstruc.2020.129073
resource representing a document's title	Repurposing of existing FDA approved drugs for Neprilysin inhibition: an in-silico study
has PubMed Central identifier	PMC7422802
has PubMed identifier	32834116
schema:publication	J Mol Struct
resource representing a document's body	covid:3ddeb2023935e6aa21813de624262a70823f1934#body_text
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