2020
DOI: 10.26434/chemrxiv.11988120.v1
|View full text |Cite
Preprint
|
Sign up to set email alerts
|

Fragment Molecular Orbital Based Interaction Analyses on COVID-19 Main Protease - Inhibitor N3 Complex (PDB ID:6LU7)

Abstract: The worldwide spread of COVID-19 (new coronavirus found in Wuhan in 2019) is an emergent issue to be tackled. In fact, a great amount of works in various fields have been made in rather short period. Here, we report a fragment molecular orbital (FMO) based interaction analysis on a complex between the SARS-CoV-2 main protease (Mpro) and its peptide-like inhibitor N3 (PDB ID: 6LU7). The target inhibitor molecule was segmented into five fragments in order to capture site specific interactions with amino acid res… Show more

Help me understand this report
View published versions

Search citation statements

Order By: Relevance

Paper Sections

Select...
4

Citation Types

1
33
0
2

Year Published

2020
2020
2022
2022

Publication Types

Select...
5
4
1

Relationship

1
9

Authors

Journals

citations
Cited by 26 publications
(36 citation statements)
references
References 29 publications
1
33
0
2
Order By: Relevance
“…Also, the MD trajectories reveal interesting dynamical features 12 . Other theoretical studies consider aspects with direct biomedical implications: investigations of the molecular mechanisms related to the virus infection such as the binding of the virus spike with human receptors [13][14][15] , identification of targets for vaccine development 16 and molecular studies related to drug development [17][18][19] . The exceptionally of the situation also lead to most of the computational groups working in this question to share the structures generated by their models and even full molecular dynamics trajectories, which are being deposited in public repositories such as the COVID-19 Molecular Structure and Therapeutics Hub 20 .…”
Section: Introductionmentioning
confidence: 99%
“…Also, the MD trajectories reveal interesting dynamical features 12 . Other theoretical studies consider aspects with direct biomedical implications: investigations of the molecular mechanisms related to the virus infection such as the binding of the virus spike with human receptors [13][14][15] , identification of targets for vaccine development 16 and molecular studies related to drug development [17][18][19] . The exceptionally of the situation also lead to most of the computational groups working in this question to share the structures generated by their models and even full molecular dynamics trajectories, which are being deposited in public repositories such as the COVID-19 Molecular Structure and Therapeutics Hub 20 .…”
Section: Introductionmentioning
confidence: 99%
“…Following the adverse impact of a pandemic, researchers have been trying to realize nature of this new virus and the pathophysiology of this virus to seeking the probable treatment process and searching out the reasonable therapeutic agents and vaccines. There are several attempts have been taken to find out the recovery system even though, there are no SARS-CoV-2-specific antiviral agents [17].…”
Section: Introductionmentioning
confidence: 99%
“…One of the efforts to have this information is the fragment molecular orbital-based interaction analysis that has been reported previously; the authors analyzed the complex formed with the SARS-CoV-2 M pro and the peptide-like inhibitor N3. This description is partial as they used fragment molecular orbitals 9 . It is crucial to have accurate information of the interaction of SARS-CoV-2 M pro and the N3 inhibitor and for this reason, in this investigation we determine and compare all the interactions, including weak interactions, of N3-SARS-CoV M pro and N3-SARS-CoV-2 M pro complexes.…”
Section: Introductionmentioning
confidence: 99%