Preprint Communication Version 1 Preserved in Portico This version is not peer-reviewed

Darunavir Disrupts Critical Nodes in Metastable 2019-nCoV-RBD/ACE-2 Complex

Version 1 : Received: 5 March 2020 / Approved: 7 March 2020 / Online: 7 March 2020 (16:28:05 CET)

How to cite: Omotuyi, O.I.; Nash, O.; Ajiboye, B.O.; Metibemu, D.S.; Oyinloye, B.E.; Adelakun, N.S.; Hurdayal, R.; Aruleba, R.T.; Kappo, A.P. Darunavir Disrupts Critical Nodes in Metastable 2019-nCoV-RBD/ACE-2 Complex. Preprints 2020, 2020030125 (doi: 10.20944/preprints202003.0125.v1). Omotuyi, O.I.; Nash, O.; Ajiboye, B.O.; Metibemu, D.S.; Oyinloye, B.E.; Adelakun, N.S.; Hurdayal, R.; Aruleba, R.T.; Kappo, A.P. Darunavir Disrupts Critical Nodes in Metastable 2019-nCoV-RBD/ACE-2 Complex. Preprints 2020, 2020030125 (doi: 10.20944/preprints202003.0125.v1).

Abstract

The transnational spread of coronavirus (2019-nCoV) first detected in Wuhan is causing global panic; thus, accelerated research into clinical intervention is of high necessity. The spike glycoprotein structure has been resolved, and its affinity to human angiotensin-converting enzyme 2 (ACE-2) has been experimentally validated. Here, using computational methods, a metastable conformation of 2019-nCoV-RBD/ACE-2 complex has been revealed and FDA-database of approved drugs have been docked into the interface. Darunavir has been discovered as high ligand affinity candidate capable of disrupting communication between 2019-nCoV-RBD and ACE-2. Darunavir, in addition to its previously known anti-HIV protease inhibitor is now repurposeable for the treatment 2019-nCoV disease acting via disruption of cellular recognition, binding and invasion.

Subject Areas

2019-nCoV; Darunavir; ACE-2; Receptor Binding Domain; Metastable Conformation; FDA database

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