Asset Details
Do you wish to reserve the book?
A computational study of metal–organic frameworks (MOFs) as potential nanostructures to combat SARS-CoV-2
Hey, we have placed the reservation for you!
By the way, why not check out events that you can attend while you pick your title.
Oops! Something went wrong.
Looks like we were not able to place the reservation. Kindly try again later.
Are you sure you want to remove the book from the shelf?
A computational study of metal–organic frameworks (MOFs) as potential nanostructures to combat SARS-CoV-2
Do you wish to request the book?
A computational study of metal–organic frameworks (MOFs) as potential nanostructures to combat SARS-CoV-2
Please be aware that the book you have requested cannot be checked out. If you would like to checkout this book, you can reserve another copy
We have requested the book for you!
Your request is successful and it will be processed during the Library working hours. Please check the status of your request in My Requests.
Oops! Something went wrong.
Looks like we were not able to place your request. Kindly try again later.
Journal Article
A computational study of metal–organic frameworks (MOFs) as potential nanostructures to combat SARS-CoV-2
2022
Overview
The COVID-19 causative agent, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has a critical surface protein called spike protein (S protein), which is the target of many vaccines and drugs developments. Among non-structural proteins of SARS-CoV-2, main protease (M
pro
) has drawn much attention to itself for designing antiviral drugs since it is very crucial for the virus replication in host cells. In the first part of the present study, the application of metal–organic frameworks (MOFs), one of the developing nanomaterials in the deformation and consequently inhibition of S protein binding to the receptor, angiotensin-converting enzyme 2 (ACE 2), is investigated. In this line, various S protein inhibitors were designed virtually, including ZIF, UIO, and IRMOF that their interactions with S protein and were investigated using molecular dynamics (MD) simulation. The results revealed that ZIF is the best candidate among the investigated MOFs with the least amount of energy interference with S protein. In the second part, the interaction of three-dimensional (3D) MOFs (such as ZIF, IRMOF, and HKUST) with SARS-CoV-2 M
pro
was investigated. HKUST had the most potent interaction with M
pro
and showed more promise in deforming this protein's secondary structure among all materials tested. Furthermore, we investigated the interaction of HKUST-OH with M
pro
to determine the effect of functionalization. The findings of this study could be used in future studies to introduce bioconjugates of MOFs and biological molecules (e.g., antibody or nanobody) or to use MOFs as carriers for antiviral drug delivery.
Publisher
Nature Publishing Group UK,Nature Publishing Group,Nature Portfolio
Subject
/ ACE2
/ Angiotensin-Converting Enzyme 2
/ Antiviral Agents - chemistry
/ Antiviral Agents - pharmacology
/ COVID-19
/ Humanities and Social Sciences
/ Humans
/ Metal-Organic Frameworks - pharmacology
/ Peptide Hydrolases - chemistry
/ Proteins
/ Science
/ Severe acute respiratory syndrome coronavirus 2
