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PMC:7755033 / 22622-23717 JSONTXT

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LitCovid-PubTator

Id Subject Object Predicate Lexical cue tao:has_database_id
439 85-89 Gene denotes ACE2 Gene:59272
440 79-84 Species denotes human Tax:9606
441 100-108 Species denotes SARS-CoV Tax:694009
442 113-123 Species denotes SARS-CoV-2 Tax:2697049
443 68-70 Species denotes WS Tax:126910
450 786-790 Gene denotes ACE2 Gene:59272
451 780-785 Species denotes human Tax:9606
452 813-821 Species denotes SARS-CoV Tax:694009
453 826-836 Species denotes SARS-CoV-2 Tax:2697049
454 757-768 Chemical denotes withanolide MESH:D054358
455 1060-1062 Chemical denotes BE

LitCovid-sentences

Id Subject Object Predicate Lexical cue
T199 0-6 Sentence denotes 2.5.1.
T200 8-16 Sentence denotes AutoDock
T201 17-278 Sentence denotes Molecular docking of selected phytoconstituents of WS against human ACE2 receptor, SARS-CoV and SARS-CoV-2 target proteins was performed using AutoDock 4.0/ADT version 4.2.6 program (Morris et al., 1998) and further validated using two additional softwares viz.
T202 279-401 Sentence denotes AutoDock vina and iGEMDOCK version 2.1 in order to investigate binding kinetics and binding modes to the refined proteins.
T203 402-502 Sentence denotes Grid spacing was set at 0.375 Å and the grid points in the X, Y and Z axes were set to 60 × 60 × 60.
T204 503-681 Sentence denotes The quest was based on the Lamarckian genetic algorithm (Miyamoto & Kollman, 1992; Oprea et al., 2001) and the binding energies of the results were subjected to further analysis.
T205 682-917 Sentence denotes Molecular docking computation and visualization of binding interactions of withanolide analogs to human ACE2 receptor and selected SARS-CoV and SARS-CoV-2 protein targets was done using Accelrys Biovia Discovery Studio version 2017 R2.
T206 918-1095 Sentence denotes The best possible orientation of the ligand(s) in the protein binding pocket was selected for analysis on the basis of lowest binding energy (BE) and dissociation constant (Kd).