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

Olaposi Idowu Omotuyi; Oyekanmi Nash; Basiru Olaitan Ajiboye; Damilohun Samuel Metibemu; Babatunji Emmanuel Oyinloye; Niyi Samuel Adelakun; Ramona Hurdayal; Raphael Taiwo Aruleba; Abidemi Paul Kappo

doi:10.20944/preprints202003.0125.v1

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preprints.org > medicine and pharmacology > epidemiology and infectious diseases > doi: 10.20944/preprints202003.0125.v1

Preprint Communication Version 1 Preserved in Portico This version is not peer-reviewed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

Olaposi Idowu Omotuyi

^* ,

Oyekanmi Nash

Basiru Olaitan Ajiboye

Damilohun Samuel Metibemu

Babatunji Emmanuel Oyinloye

Niyi Samuel Adelakun

Ramona Hurdayal

Raphael Taiwo Aruleba

Abidemi Paul Kappo

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. https://doi.org/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. https://doi.org/10.20944/preprints202003.0125.v1

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MDPI and ACS Style

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. https://doi.org/10.20944/preprints202003.0125.v1

APA Style

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. (2020). Darunavir Disrupts Critical Nodes in Metastable 2019-nCoV-RBD/ACE-2 Complex. Preprints. https://doi.org/10.20944/preprints202003.0125.v1

Chicago/Turabian Style

Omotuyi, O.I., Raphael Taiwo Aruleba and Abidemi Paul Kappo. 2020 "Darunavir Disrupts Critical Nodes in Metastable 2019-nCoV-RBD/ACE-2 Complex" Preprints. https://doi.org/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.

Keywords

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

Subject

Medicine and Pharmacology, Epidemiology and Infectious Diseases

Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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