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1.
Biomolecules ; 10(4)2020 04 19.
Artigo em Inglês | MEDLINE | ID: mdl-32325877

RESUMO

G protein-coupled receptors (GPCRs) are major drug targets due to their ability to facilitate signal transduction across cell membranes, a process that is vital for many physiological functions to occur. The development of computational technology provides modern tools that permit accurate studies of the structures and properties of large chemical systems, such as enzymes and GPCRs, at the molecular level. The advent of multiscale molecular modeling permits the implementation of multiple levels of theories on a system of interest, for instance, assigning chemically relevant regions to high quantum mechanics (QM) level of theory while treating the rest of the system using classical force field (molecular mechanics (MM) potential). Multiscale QM/MM molecular modeling have far-reaching applications in the rational design of GPCR drugs/ligands by affording precise ligand binding configurations through the consideration of conformational plasticity. This enables the identification of key binding site residues that could be targeted to manipulate GPCR function. This review will focus on recent applications of multiscale QM/MM molecular simulations in GPCR studies that could boost the efficiency of future structure-based drug design (SBDD) strategies.


Assuntos
Modelos Moleculares , Receptores Acoplados a Proteínas G/química , Humanos , Ligantes , Simulação de Acoplamento Molecular , Teoria Quântica , Rodopsina/metabolismo
2.
Angew Chem Int Ed Engl ; 59(31): 12832-12836, 2020 07 27.
Artigo em Inglês | MEDLINE | ID: mdl-32329945

RESUMO

A concise and asymmetric total synthesis of five kopsane alkaloids that share a unique heptacyclic caged ring system was accomplished. The key transformation in the sequence involved a remarkable PtCl2 -catalyzed intramolecular [3+2] cycloaddition, which allowed for the rapid assembly of pentacyclic carbon skeletons bearing 2,3-quaternary functionalized indoline. Expeditious construction of diverse indoline scaffolds with excellent control of diastereoselectivity demonstrated the broad scope and versatility of this key transformation.


Assuntos
Alcaloides Indólicos/síntese química , Catálise , Reação de Cicloadição , Compostos de Platina/química , Estereoisomerismo
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