Virtual screening and molecular dynamics simulation study of approved drugs as a binder to the linoleic acid binding site on spike protein of SARS-CoV-2 and double mutant (E484Q and L452R).

Manisha Prajapat,Phulen Sarma,Nishant Shekhar,Arushi Chauhan,Gurjeet Kaur,Anusuya Bhattacharyya,Pramod Avti,Gajendra Choudhary,Seema Bansal,Saurabh Sharma,Hardeep Kaur,Subodh Kumar, Harvinder Mann,Anupam Raja,Ashutosh Singh,Rahul Singh,Amit Raj Sharma,Ajay Prakash,Bikash Medhi

Indian journal of pharmacology（2023）

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摘要

We have identified 2 ligands (selexipag and pralatrexate) as possible stable binders to the LA binding site in spike trimer (wild and mutant form). Among them, pralatrexate has shown in vitro activity against SARS-CoV-2, validating our study results.

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Approved drugs,coronavirus disease-19,drug repurposing,linoleic acid,severe acute respiratory syndrome coronavirus-2

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