Virtual Screening in Search for a Chemical Probe for Angiotensin-Converting Enzyme 2 (ACE2).

Autor: Kravets IO; Institute of High Technologies, Taras Shevchenko National University of Kyiv, 60 Volodymyrska Street, 01033 Kyiv, Ukraine.; Chemspace LLC, 85 Chervonotkatska Street, Suite 1, 02094 Kyiv, Ukraine., Dudenko DV; Enamine Ltd., 78 Chervonotkatska Street, 02660 Kyiv, Ukraine., Pashenko AE; Institute of High Technologies, Taras Shevchenko National University of Kyiv, 60 Volodymyrska Street, 01033 Kyiv, Ukraine.; Enamine Ltd., 78 Chervonotkatska Street, 02660 Kyiv, Ukraine.; Institute of Organic Chemistry, National Academy of Sciences of Ukraine, Murmanska Street 5, 03028 Kyiv, Ukraine., Borisova TA; Palladin Institute of Biochemistry of the National Academy of Sciences of Ukraine, Leontovycha St. 9, 02000 Kyiv, Ukraine., Tolstanova GM; Institute of High Technologies, Taras Shevchenko National University of Kyiv, 60 Volodymyrska Street, 01033 Kyiv, Ukraine., Ryabukhin SV; Institute of High Technologies, Taras Shevchenko National University of Kyiv, 60 Volodymyrska Street, 01033 Kyiv, Ukraine.; Enamine Ltd., 78 Chervonotkatska Street, 02660 Kyiv, Ukraine.; Institute of Organic Chemistry, National Academy of Sciences of Ukraine, Murmanska Street 5, 03028 Kyiv, Ukraine., Volochnyuk DM; Institute of High Technologies, Taras Shevchenko National University of Kyiv, 60 Volodymyrska Street, 01033 Kyiv, Ukraine.; Enamine Ltd., 78 Chervonotkatska Street, 02660 Kyiv, Ukraine.; Institute of Organic Chemistry, National Academy of Sciences of Ukraine, Murmanska Street 5, 03028 Kyiv, Ukraine.
Jazyk: angličtina
Zdroj: Molecules (Basel, Switzerland) [Molecules] 2021 Dec 14; Vol. 26 (24). Date of Electronic Publication: 2021 Dec 14.
DOI: 10.3390/molecules26247584
Abstrakt: We elaborate new models for ACE and ACE2 receptors with an excellent prediction power compared to previous models. We propose promising workflows for working with huge compound collections, thereby enabling us to discover optimized protocols for virtual screening management. The efficacy of elaborated roadmaps is demonstrated through the cost-effective molecular docking of 1.4 billion compounds. Savings of up to 10-fold in CPU time are demonstrated. These developments allowed us to evaluate ACE2/ACE selectivity in silico, which is a crucial checkpoint for developing chemical probes for ACE2.
Databáze: MEDLINE
Nepřihlášeným uživatelům se plný text nezobrazuje