Theoretical Investigation of Repurposed Drugs Potentially Capable of Binding to the Catalytic Site and the Secondary Binding Pocket of Subunit A of Ricin
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c04819
Abstract: Recently, we reported a library of 82 compounds, selected from different databanks through virtual screening and docking studies, and pointed to 6 among them as potential repurposed dual binders to both the catalytic site and… read more here.
Keywords: site secondary; catalytic site; subunit ricin; secondary binding ... See more keywords
Fragment evolution for GPCRs: the role of secondary binding sites in optimization.
Sign Up to like & getrecommendations! Published in 2021 at "Chemical communications"
DOI: 10.1039/d1cc04636e
Abstract: We developed a docking-based fragment evolution approach that extends orthosteric fragments towards a less conserved secondary binding pocket of GPCRs. Evaluating 13 000 extensions for the β1- and β2-adrenergic receptors we synthesized and tested 112 bitopic… read more here.
Keywords: binding; evolution gpcrs; fragment evolution; secondary binding ... See more keywords
Design and Synthesis of Conformationally Flexible Scaffold as Bitopic Ligands for Potent D3-Selective Antagonists
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DOI: 10.3390/ijms24010432
Abstract: Previous studies have confirmed that the binding of D3 receptor antagonists is competitively inhibited by endogenous dopamine despite excellent binding affinity for D3 receptors. This result urges the development of an alternative scaffold that is… read more here.
Keywords: synthesis conformationally; design synthesis; flexible scaffold; receptor ... See more keywords
Detailed Experimental and In Silico Investigation of Indomethacin Binding with Human Serum Albumin Considering Primary and Secondary Binding Sites
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DOI: 10.3390/molecules28072979
Abstract: The interaction of indomethacin with human serum albumin (HSA) has been studied here considering the primary and secondary binding sites. The Stern–Volmer plots were linear in the lower concentration range of indomethacin while a downward… read more here.
Keywords: binding; stern volmer; site; primary secondary ... See more keywords