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• W3092861928 abstract "Abstract The binding affinity and adhesive strength between the spike (S) glycoproteins of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), and the human angiotensin-converting enzyme 2 (ACE2) receptor is computed using molecular dynamics (MD) simulations. The calculations indicate that the binding affinity is $$e_{RS}= 12.6 pm 1$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mrow> <mml:msub> <mml:mi>e</mml:mi> <mml:mrow> <mml:mi>RS</mml:mi> </mml:mrow> </mml:msub> <mml:mo>=</mml:mo> <mml:mn>12.6</mml:mn> <mml:mo>±</mml:mo> <mml:mn>1</mml:mn> </mml:mrow> </mml:math> $$hbox {kCal}{cdot }hbox {mol}^{-1}$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mrow> <mml:mtext>kCal</mml:mtext> <mml:mo>·</mml:mo> <mml:msup> <mml:mtext>mol</mml:mtext> <mml:mrow> <mml:mo>-</mml:mo> <mml:mn>1</mml:mn> </mml:mrow> </mml:msup> </mml:mrow> </mml:math> with a maximum adhesive force of $$sim 102$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mrow> <mml:mo>∼</mml:mo> <mml:mn>102</mml:mn> </mml:mrow> </mml:math> pN. Our analysis suggests that only 27 (13 in S-protein, 14 in ACE2) residues are active during the initial fusion process between the S-protein and ACE2 receptor. With these insights, we investigated the effect of possible therapeutics in the size and wrapping time of virus particles by reducing the binding energy. Our analysis indicates that this energy has to be reduced significantly, around 50% or more, to block SARS-CoV-2 particles with radius in the order of $$Rle 60$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mrow> <mml:mi>R</mml:mi> <mml:mo>≤</mml:mo> <mml:mn>60</mml:mn> </mml:mrow> </mml:math> nm. Our study provides concise target residues and target binding energy reduction between S-proteins and receptors for the development of new therapeutics treatments for COVID-19 guided by computational design." @default.
• W3092861928 created "2020-10-22" @default.
• W3092861928 creator A5091701447 @default.
• W3092861928 date "2020-10-16" @default.
• W3092861928 modified "2023-09-26" @default.
• W3092861928 title "Quantifying the adhesive strength between the SARS-CoV-2 S-proteins and human receptor and its effect in therapeutics" @default.
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• W3092861928 doi "https://doi.org/10.1038/s41598-020-74189-4" @default.
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