Molecular simulation of 5,6-substituted 1-[(2-hydroxyethoxy)methyl]uracils with anti-HIV-1 activity

Add time:08/11/2019    Source:sciencedirect.com

SummaryThe dioxypyrimidine ring of 5,6-substituted 1-[(2-hydroxyethoxy)methyl]uracils is an extended ‘partial π system’ with ring distortion. PM3-MM+ geometry optimization suggested a lipophilic ‘butterfly-like’ orientation which was also found in other non-nucleoside inhibitors that interact with the HIV-1 reverse transcriptase. Multivariate QSAR has shown that discrimination between the antiviral response and undesired cytotoxicity is possible. Related to the C-6 thiophenyl ring substituents and to modifications at the C-5 position, the antiviral response depends on hydrogen-bonding forces, steric parameters, and electronic properties. The cytotoxicity depends on the lipophilicity and steric parameters.

We also recommend Trading Suppliers and Manufacturers of methyl 8-(2''-hydroxyethoxy)-2',3'-O-isopropylideneadenosine-5',2''-phosphate (cas 110090-92-1). Pls Click Website Link as below: cas 110090-92-1 suppliers

Prev:The microwave-assisted synthesis and characterization of novel, octakis(2-hydroxyethoxy)resorcinarene bridged polymeric metallophthalocyanines
Next:Electronic absorption, vibrational spectra, non-linear optical properties, NBO analysis and thermodynamic properties of 9-[(2-hydroxyethoxy) methyl] guanine molecule by density functional method)