The author of 《Identification of novel 3-hydroxy-pyran-4-one derivatives as potent HIV-1 integrase inhibitors using in silico structure-based combinatorial library design approach》 were Sirous, Hajar; Chemi, Giulia; Gemma, Sandra; Butini, Stefania; Debyser, Zeger; Christ, Frauke; Saghaie, Lotfollah; Brogi, Simone; Fassihi, Afshin; Campiani, Giuseppe; Brindisi, Margherita. And the article was published in Frontiers in Chemistry (Lausanne, Switzerland) in 2019. Category: tetrahydrofurans The author mentioned the following in the article:
The development and exptl. validation of a computational protocol for optimizing a series of 3-hydroxy-pyran-4-one derivatives I [R = 2-(3-fluorophenyl)pyridinyl, 2-methyl-4-phenyl-1-imidazolyl, 1-phenyl-1H-pyrrolyl] as HIV integrase inhibitors (HIV INIs) was repoted. Starting from a previously developed micromolar inhibitors of HIV integrase (HIV IN), in-depth investigation based on an in silico structure-based combinatorial library designing approach was reported. This method combined a combinatorial library design and side chain hopping with Quantum Polarized Ligand Docking (QPLD) studies and mol. dynamics simulation. The resulting compounds I were assessed by the mentioned QPLD methodol. using a homol. model of full-length binary HIV IN/DNA for retrieving the best performing compounds acted as HIV INIs. Along with the prediction of physico-chem. properties, limited number of drug-like compounds were potentially displayed potent HIV IN inhibition. The compounds I were exptl. assessed in vitro for evaluating overall HIV-1 IN inhibition, HIV-1 IN strand transfer activity inhibition, HIV-1 activity inhibition and cellular toxicity. Gratifyingly, all of them showed relevant inhibitory activity in the in vitro tests along with no toxicity. Among them compound I [R = 2-(3-fluorophenyl)pyridinyl] represented the most promising compound as potential anti-HIV agent, showed inhibitory activity against HIV IN in the low nanomolar range comparable to that found for Raltegravir and relevant potency in inhibiting HIV-1 replication and HIV-1 IN strand transfer activity. The results came from multiple reactions, including the reaction of 2,5-Dimethoxytetrahydrofuran(cas: 696-59-3Category: tetrahydrofurans)
2,5-Dimethoxytetrahydrofuran(cas: 696-59-3) is a member of ether. When aromatic ethers are exposed to halogen in the presence or absence of a catalyst, they undergo halogenation, such as bromination.Category: tetrahydrofurans
Referemce:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem