PMID-sentid Pub_year Sent_text comp_official_name comp_offsetprotein_name organism prot_offset 35498163-1 2022 Objective: To study structure-specific solubilization effect of Sulfobutyl ether-beta-cyclodextrin (SBE-beta-CD) on Remdesivir (RDV) and to understand the experimental clathration with the aid of quantum mechanics (QM), molecular docking and molecular dynamics (MD) calculations. remdesivir 116-126 ACD shelterin complex subunit and telomerase recruitment factor Homo sapiens 104-111 35498163-1 2022 Objective: To study structure-specific solubilization effect of Sulfobutyl ether-beta-cyclodextrin (SBE-beta-CD) on Remdesivir (RDV) and to understand the experimental clathration with the aid of quantum mechanics (QM), molecular docking and molecular dynamics (MD) calculations. remdesivir 128-131 ACD shelterin complex subunit and telomerase recruitment factor Homo sapiens 104-111 35498163-4 2022 Results: The phase solubility and solubilization effect of RDV in SBE-beta-CD were explored kinetically and thermodynamically for each assessed condition. remdesivir 59-62 ACD shelterin complex subunit and telomerase recruitment factor Homo sapiens 70-77 35498163-5 2022 An optimal drug / SBE-beta-CD feeding molar ratio was determined stoichiometrically for RDV solubility in pH1.7 solution. remdesivir 88-91 ACD shelterin complex subunit and telomerase recruitment factor Homo sapiens 22-29 35498163-7 2022 A possible hypothesis was raised to elucidate the experimentally observed stabilization of supersaturation based on the proposed RDV Cation A /SBE-beta-CD pocket conformations. remdesivir 129-132 ACD shelterin complex subunit and telomerase recruitment factor Homo sapiens 147-154 35498163-8 2022 Conclusion: The computational explorations conformed to the experimentally determined phase solubilization and well elucidated the mechanism of macroscopic clathration between RDV and SBE-beta-CD from the perspective of microscopic molecular calculations. remdesivir 176-179 ACD shelterin complex subunit and telomerase recruitment factor Homo sapiens 188-195