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Targeting the PEDV 3CL protease for identification of small molecule inhibitors: an insight from virtual screening, ADMET prediction, molecular dynamics, free energy landscape, and binding energy calculations

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Bibliographic Details
Main Authors: Rajesh Kumar, Pathak, Won-Il, Kim, Jun-Mo, Kim
Format: Book
Language:English
Published: Springer 2023
Subjects:
PEDV
3CL protease
Online Access:https://link.springer.com/article/10.1186/s13036-023-00342-y
https://dlib.phenikaa-uni.edu.vn/handle/PNK/8071
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spelling oai:localhost:PNK-80712023-04-19T04:43:37Z Targeting the PEDV 3CL protease for identification of small molecule inhibitors: an insight from virtual screening, ADMET prediction, molecular dynamics, free energy landscape, and binding energy calculations Rajesh Kumar, Pathak Won-Il, Kim Jun-Mo, Kim PEDV 3CL protease CC BY The porcine epidemic diarrhea virus (PEDV) represents a major health issue for piglets worldwide and does significant damage to the pork industry. Thus, new therapeutic approaches are urgently needed to manage PEDV infections. Due to the current lack of a reliable remedy, this present study aims to identify novel compounds that inhibit the 3CL protease of the virus involved in replication and pathogenesis. 2023-04-19T04:43:37Z 2023-04-19T04:43:37Z 2023 Book https://link.springer.com/article/10.1186/s13036-023-00342-y https://dlib.phenikaa-uni.edu.vn/handle/PNK/8071 en application/pdf Springer
institution Digital Phenikaa
collection Digital Phenikaa
language English
topic PEDV
3CL protease
spellingShingle PEDV
3CL protease
Rajesh Kumar, Pathak
Won-Il, Kim
Jun-Mo, Kim
Targeting the PEDV 3CL protease for identification of small molecule inhibitors: an insight from virtual screening, ADMET prediction, molecular dynamics, free energy landscape, and binding energy calculations
description CC BY
format Book
author Rajesh Kumar, Pathak
Won-Il, Kim
Jun-Mo, Kim
author_facet Rajesh Kumar, Pathak
Won-Il, Kim
Jun-Mo, Kim
author_sort Rajesh Kumar, Pathak
title Targeting the PEDV 3CL protease for identification of small molecule inhibitors: an insight from virtual screening, ADMET prediction, molecular dynamics, free energy landscape, and binding energy calculations
title_short Targeting the PEDV 3CL protease for identification of small molecule inhibitors: an insight from virtual screening, ADMET prediction, molecular dynamics, free energy landscape, and binding energy calculations
title_full Targeting the PEDV 3CL protease for identification of small molecule inhibitors: an insight from virtual screening, ADMET prediction, molecular dynamics, free energy landscape, and binding energy calculations
title_fullStr Targeting the PEDV 3CL protease for identification of small molecule inhibitors: an insight from virtual screening, ADMET prediction, molecular dynamics, free energy landscape, and binding energy calculations
title_full_unstemmed Targeting the PEDV 3CL protease for identification of small molecule inhibitors: an insight from virtual screening, ADMET prediction, molecular dynamics, free energy landscape, and binding energy calculations
title_sort targeting the pedv 3cl protease for identification of small molecule inhibitors: an insight from virtual screening, admet prediction, molecular dynamics, free energy landscape, and binding energy calculations
publisher Springer
publishDate 2023
url https://link.springer.com/article/10.1186/s13036-023-00342-y
https://dlib.phenikaa-uni.edu.vn/handle/PNK/8071
_version_ 1763633855905923072
score 8.891145

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