PMC:7605337 / 28572-29876 JSONTXT

{"target":"https://pubannotation.org/docs/sourcedb/PMC/sourceid/7605337","sourcedb":"PMC","sourceid":"7605337","source_url":"https://www.ncbi.nlm.nih.gov/pmc/7605337","text":"The binding energetics between ACE2 and the RBD of SARS-COV, nCOV-2019, and all its mutant complexes were investigated by the MMPBSA method.48 The binding energy was partitioned into its individual components including: electrostatic, van der Waals, polar solvation, and SASA to identify important factors affecting the interface of RBD and ACE2 in all complexes. nCOV-2019 has a total binding energy of −50.22 ± 1.93 kcal/mol, whereas SARS-COV has a much higher binding energy of −18.79 ± 1.53 kcal/mol. Decomposition of binding energy to its components show that the most striking difference between nCOV-2019 and SARS-COV is the electrostatic contribution which is −746.69 ± 2.66 kcal/mol for nCOV-2019 and −600.14 ± 7.65 kcal/mol for SARS-COV. This high electrostatic contribution is compensated by a large polar solvation free energy which is 797.30 ± 3.12kcal/mol for nCOV-2019 and 659.61 ± 8.98 kcal/mol for SARS-COV. nCOV-2019 also possess a higher van der Waals (vdw) contribution (−89.93 ± 0.46 kcal/mol than SARS-COV (−70.07 ± 1.22 kcal/mol. Furthermore, the SASA contribution to binding for SARS-COV was −8.30 ± 0.15 kcal/mol and −10.58 kcal/mol for nCOV-2019. Both hydrophobic and electrostatic interactions play major roles in the higher affinity of nCOV-2019 RBD than SARS-COV RBD to 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