Anesthesia, Coming of Age in the World of Modern In Silico Drug Design.

Editorial| February 2023 Anesthesia, Coming of Age in the World of Modern In Silico Drug Design Edward J. Bertaccini, M.D. Edward J. Bertaccini, M.D. 1Department of Anesthesiology, Pain and Perioperative Medicine, Stanford University School of Medicine, Stanford, California; and Department of Anesthesiology, Palo Alto VA Health Care System, Palo Alto, California. Search for other works by this author on: This Site PubMed Google Scholar Author and Article Information This editorial accompanies the article on p. 152. This article has a related Infographic on p. A17. Accepted for publication November 14, 2022. Address correspondence to Dr. Bertaccini: edwardb@stanford.edu Anesthesiology February 2023, Vol. 138, 129–131. https://doi.org/10.1097/ALN.0000000000004445 Connected Content Article: Encapsulation Dynamics of Neuromuscular Blocking Drugs by Sugammadex Infographic: Ring Around the Rocuronium: Sugammadex Encapsulation Explained BIT by BIT Views Icon Views Article contents Figures & tables Video Audio Supplementary Data Peer Review Share Icon Share Facebook Twitter LinkedIn Email Cite Icon Cite Get Permissions Search Site Citation Edward J. Bertaccini; Anesthesia, Coming of Age in the World of Modern In Silico Drug Design. Anesthesiology 2023; 138:129–131 doi: https://doi.org/10.1097/ALN.0000000000004445 Download citation file: Ris (Zotero) Reference Manager EasyBib Bookends Mendeley Papers EndNote RefWorks BibTex toolbar search Search Dropdown Menu toolbar search search input Search input auto suggest filter your search All ContentAll PublicationsAnesthesiology Search Advanced Search Topics: drug design The implementation of modern in silico computational chemistry and molecular modeling in this issue of Anesthesiology by Irani et al.1 demonstrates the value that can be brought to our detailed understanding of pharmaceutical mechanisms at a molecular level and how this correlates with clinical effect. The authors stated three goals for their examination of sugammadex interactions with specific drugs: to examine the molecular dynamics of the encapsulation process of rocuronium and vecuronium by sugammadex; to validate the simulation technique by comparing the simulated binding strengths between sugammadex and 11 other compounds with previously published, experimentally obtained affinity data; and to characterize the patterns of sugammadex low-affinity binding with propofol. They showed the pathway by which rocuronium initially aligns itself before strong binding encapsulation via modes involving both a “head-first” approach and a “tail-first” approach. They showed how forming fewer hydrogen bonds produces a lesser affinity for vecuronium. They... You do not currently have access to this content.