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PMC:7544943 / 35025-36166 JSONTXT

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LitCovid-PD-FMA-UBERON

Id Subject Object Predicate Lexical cue fma_id
T49 75-82 Body_part denotes protein http://purl.org/sig/ont/fma/fma67257

LitCovid-PD-CLO

Id Subject Object Predicate Lexical cue
T164 0-2 http://purl.obolibrary.org/obo/CLO_0007622 denotes MD
T165 580-581 http://purl.obolibrary.org/obo/CLO_0001020 denotes a
T166 707-715 http://purl.obolibrary.org/obo/CLO_0001658 denotes actively
T167 775-778 http://purl.obolibrary.org/obo/CLO_0051582 denotes has
T168 779-780 http://purl.obolibrary.org/obo/CLO_0001020 denotes a
T169 1138-1140 http://purl.obolibrary.org/obo/CLO_0008922 denotes S2
T170 1138-1140 http://purl.obolibrary.org/obo/CLO_0050052 denotes S2

LitCovid-PubTator

Id Subject Object Predicate Lexical cue tao:has_database_id
819 464-468 Gene denotes Mpro Gene:8673700
820 1089-1093 Gene denotes Mpro Gene:8673700
821 547-551 Gene denotes Mpro Gene:8673700
822 404-417 Chemical denotes Spro-Piperine
823 1071-1084 Chemical denotes Spro-Piperine

LitCovid-sentences

Id Subject Object Predicate Lexical cue
T307 0-98 Sentence denotes MD simulation can also be used to calculate the binding free energy of the protein–ligand complex.
T308 99-245 Sentence denotes The binding free energy is the measure of the stability of the system in turns of consistency of nonbonded interactions throughout the simulation.
T309 246-353 Sentence denotes The binding free energy was calculated by using MMPBSA method by taking 2000 snapshots from the trajectory.
T310 354-504 Sentence denotes The computed value of binding free energy for RBD Spro-Piperine is found to be −5.533 ± 0.839 kJ/mol, and for Mpro-Piperine is −37.971 ± 0.271 kJ/mol.
T311 505-622 Sentence denotes It is observed that for both RBD Spro and Mpro, van der Waals energy plays a crucial role in the interaction process.
T312 623-748 Sentence denotes The van der Waals energy, electrostatic energy and non-polar energy are contributed actively to the total interaction energy.
T313 749-836 Sentence denotes In contrast, polar energy has a positive contribution to the whole interaction process.
T314 837-990 Sentence denotes The observed data indicate that the van der Waals, electrostatic and non-polar interactions combinedly contribute to the stability of both the compounds.
T315 991-1141 Sentence denotes The contribution from different interactions to the binding free energy for RBD Spro-Piperine and Mpro-Piperine is provided in Supplementary Table S2.