当前位置： SCI文献检索 > EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY期刊下所有文献 > In silico drug repositioning on F508del-CFTR: A proof-of-concept study on the AIFA library.

In silico drug repositioning on F508del-CFTR: A proof-of-concept study on the AIFA library.

Abstract：

:Computational drug repositioning is of growing interest to academia and industry, for its ability to rapidly screen a huge number of candidates in silico (exploiting comprehensive drug datasets) together with reduced development cost and time. The potential of drug repositioning has not been fully evaluated yet for cystic fibrosis (CF), a disease mainly caused by deletion of Phe 508 (F508del) of the cystic fibrosis transmembrane conductance regulator (CFTR) protein. F508del-CFTR is thus withheld in the endoplasmic reticulum and rapidly degraded by the ubiquitin/proteasome system. CF is still a fatal disease. Nowadays, it is treatable by some CFTR-rescuing drugs, but new-generation drugs with stronger therapeutic benefits and fewer side effects are still awaited. In this manuscript we report about the results of a pilot computational drug repositioning screening in search of F508del-CFTR-targeted drugs performed on AIFA library by means of a dedicated computational pipeline and surface plasmon resonance binding assay to experimentally validate the computational findings.

journal_name

Eur J Med Chem

journal_title

European journal of medicinal chemistry

authors

Orro A,Uggeri M,Rusnati M,Urbinati C,Pedemonte N,Pesce E,Moscatelli M,Padoan R,Cichero E,Fossa P,D'Ursi P

doi

10.1016/j.ejmech.2021.113186

subject

Has Abstract

pub_date

2021-01-13 00:00:00

pages

113186

eissn

0223-5234

issn

1768-3254

pii

S0223-5234(21)00035-0

journal_volume

213

pub_type

杂志文章

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