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Structural-Based Virtual Screening of FDA-Approved Drugs Repository for NSP16 Inhibitors, Essential for SARS-COV-2 Invasion Into Host Cells: Elucidation From MM/PBSA Calculation

by Sarma, Phulen , Prajapat, Manisha , Kaushal, Karanveer , Sharma, Saurabh , Medhi, Bikash , Prakash, Ajay , Chauhan, Arushi , Soloman Singh, Rahul , Kumar, Subodh , Singh, Harvinder , Thota, Prasad , Kaur, Gurjeet , Kaur, Hardeep , Avti, Pramod , Bansal, Seema , Mahendiratta, Saniya , Singh, Ashutosh , Kuhad, Anurag , Kumari, Kalpna , Bhattacharyya, Anusuya , Shekhar, Nishant

in Amikacin / Binders / Binding sites / Coronaviruses / COVID-19 / Drug screening / FDA approval / Free energy / Immunosuppressive agents / Mathematical analysis / Methionine / Molecular dynamics / Original / Paromomycin / S-Adenosylmethionine / Severe acute respiratory syndrome coronavirus 2 / Structural proteins / Viral diseases

2023

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Structural-Based Virtual Screening of FDA-Approved Drugs Repository for NSP16 Inhibitors, Essential for SARS-COV-2 Invasion Into Host Cells: Elucidation From MM/PBSA Calculation

2023

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Structural-Based Virtual Screening of FDA-Approved Drugs Repository for NSP16 Inhibitors, Essential for SARS-COV-2 Invasion Into Host Cells: Elucidation From MM/PBSA Calculation

2023

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Journal Article

Structural-Based Virtual Screening of FDA-Approved Drugs Repository for NSP16 Inhibitors, Essential for SARS-COV-2 Invasion Into Host Cells: Elucidation From MM/PBSA Calculation

Sarma, Phulen,

Prajapat, Manisha,

Kaushal, Karanveer,

Sharma, Saurabh,

Medhi, Bikash,

Prakash, Ajay,

Chauhan, Arushi,

Soloman Singh, Rahul,

Kumar, Subodh,

Singh, Harvinder,

Thota, Prasad,

Kaur, Gurjeet,

Kaur, Hardeep,

Avti, Pramod,

Bansal, Seema,

Mahendiratta, Saniya,

Singh, Ashutosh,

Kuhad, Anurag,

Kumari, Kalpna,

Bhattacharyya, Anusuya,

Shekhar, Nishant

2023

Overview

NSP16 is one of the structural proteins of the severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) necessary for its entrance to the host cells. It exhibits 2’O-methyl-transferase (2’O-MTase) activity of NSP16 using methyl group from S-adenosyl methionine (SAM) by methylating the 5-end of virally encoded mRNAs and shields viral RNA, and also controls its replication as well as infection. In the present study, we used in silico approaches of drug repurposing to target and inhibit the SAM binding site in NSP16 using Food and Drug Administration (FDA)-approved small molecules set from Drug Bank database. Among the 2 456 FDA-approved molecules, framycetin, paromomycin, and amikacin were found to be significant binders against the SAM binding cryptic pocket of NSP16 with docking score of –13.708, –14.997 and –15.841 kcal/mol, respectively. Classical molecular dynamics (MD) simulation and molecular mechanics Poisson−Boltzmann surface area (MM/PBSA)-based binding free energy calculation depicted that all these three framycetin, paromomycin, and amikacin might be promising therapeutic leads towards SARS-CoV-2 infections via host immune escape inhibition pathway.

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Publisher

SAGE Publications,Sage Publications Ltd,SAGE Publishing

Subject

/ Binders