About: Discovery of human coronaviruses pan-papain-like protease inhibitors using computational approaches

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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
title	Discovery of human coronaviruses pan-papain-like protease inhibitors using computational approaches
Creator	Chen, Ling-Ling Chen, Alqahtani, Safar Alamri, Mubarak Tahir Ul Qamar, Muhammad Alamri, Alqahtani, Matheus Froeyen, Ling-Ling Froeyen, Matheus Mirza, Muhammad Mirza, Safar Mubarak, A Muhammad, Usman
source	Elsevier; PMC
abstract	The papain-like protease (PL(pro)) is vital for the replication of coronaviruses (CoVs), as well as for escaping innate-immune responses of the host. Hence, it has emerged as an attractive antiviral drug-target. In this study, computational approaches were employed, mainly the structure-based virtual screening coupled with all-atom molecular dynamics (MD) simulations to computationally identify specific inhibitors of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) PL(pro), that can be further developed as potential pan-PL(pro) based broad-spectrum antiviral drugs. The sequence, structure, and functional conserveness of most deadly human CoVs PL(pro) were exploited, and it was revealed that functionally important catalytic triad residues are well conserved among SARS-CoV, SARS-CoV-2, and middle east respiratory syndrome coronavirus (MERS-CoV). The subsequent screening of a focused protease inhibitors database composed of ∼7000 compounds resulted in the identification of three candidate compounds, ADM_13083841, LMG_15521745, and SYN_15517940. These three compounds established conserved interactions which were further explored through MD simulations, free energy calculations, and residual energy contribution estimated by MM-PB(GB)SA method. All these compounds showed stable conformation and interacted well with the active residues of SARS-CoV-2 PL(pro) and showed consistent interaction profile with SARS-CoV PL(pro) and MERS-CoV PL(pro) as well. Conclusively, the reported SARS-CoV-2 PL(pro) specific compounds could serve as seeds for developing potent pan-PL(pro) based broad-spectrum antiviral drugs against deadly human coronaviruses. Moreover, the presented information related to binding site residual energy contribution could lead to further optimization of these compounds.
has issue date	2020-08-28(xsd:dateTime)
bibo:doi	10.1016/j.jpha.2020.08.012
has license	no-cc
sha1sum (hex)	7965f16dda5fc524d5150a627867fc60069d7ac8
schema:url	https://doi.org/10.1016/j.jpha.2020.08.012
resource representing a document's title	Discovery of human coronaviruses pan-papain-like protease inhibitors using computational approaches
has PubMed Central identifier	PMC7453225
schema:publication	J Pharm Anal
resource representing a document's body	covid:7965f16dda5fc524d5150a627867fc60069d7ac8#body_text
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