In order to analyze and explain the mechanism of the two small inhibitors （ADS-JI and ADS-J2） binding to HIV-1 gp41, a computational study is carried out to help identifying possible binding modes by docking these c...In order to analyze and explain the mechanism of the two small inhibitors （ADS-JI and ADS-J2） binding to HIV-1 gp41, a computational study is carried out to help identifying possible binding modes by docking these compounds onto the hydrophobic pocket on gp41 and characterize structures of binding complexes. The binding interactions of gp41-molecule and free energies of binding are obtained through molecular dynamics simulation and molecular mechanic/Poisson- Boitzmann surface area （ MM/PBSA ） calculation. Specific molecular interactions in the gp41-inhibitor complexes are identified. The present computational study complements the corresponding experimental investigation and helps establish a good starting point tbr further refinement of small molecular gp41 inhibitors.展开更多
A poly （ p-phenylenevinylene ） （ PPV ） alternating copolymer, poly [ （ 2, 5-diphenylene-1, 3, 4-oxadiazole ）-4-4＇ - vinylene-alt-2-methoxy-5-（ 2-ethylhexyloxy ）-1, 4-phenylenevinylene] （oxa-MEHPV）, is synth...A poly （ p-phenylenevinylene ） （ PPV ） alternating copolymer, poly [ （ 2, 5-diphenylene-1, 3, 4-oxadiazole ）-4-4＇ - vinylene-alt-2-methoxy-5-（ 2-ethylhexyloxy ）-1, 4-phenylenevinylene] （oxa-MEHPV）, is synthesized by Heck coupling reaction and characterized with UV-vis, Fourier transform infrared （ FT-IR ）, ^1H-NMR and photoluminescence （ PL ） spectroscopy, oxa-MEHPV possesses an outstanding thermal stability and shows excellent solubility in common organic solvents such as dichloromethane, chloroform, toluene, and tetrahydrofuran（THF）. The introduction of the electron-deficient 1, 3, 4-oxadiazole units into the MEH-PPV backbone also increases the electron affinities of the conjugated segment, which leads to the blue-shift of the maximum absorption wavelength and makes the polymer have a high optical band-gap energy, good electron-transporting stability and high PL quantum yield.展开更多
Developing orally available small molecule inhibitors of HIV-1 fusion has attracted significant interest over many years. Frey had recently reported several synthetic compounds which are experimentally shown to inhibi...Developing orally available small molecule inhibitors of HIV-1 fusion has attracted significant interest over many years. Frey had recently reported several synthetic compounds which are experimentally shown to inhibit cell-cell fusion in the low micromolar range. We carried out computational study to help identify possible binding modes by docking these compounds onto the hydrophobic pocket on gp41 and to characterize structures of binding complexes. The detailed gp41-molecule binding interactions and free energies of binding are obtained through mo- lecular dynamics simulation and MM-PBSA calculation. Specific molecular interactions in the gp41-inhibitor com- plexes are identified. The present computational study complements the corresponding experimental investigation and helps establish a good starting point for further refinement of small molecular gp41 inhibitors.展开更多
基金The National Basic Research Program of China (973 Program) (No. 2007CB936300)
文摘In order to analyze and explain the mechanism of the two small inhibitors （ADS-JI and ADS-J2） binding to HIV-1 gp41, a computational study is carried out to help identifying possible binding modes by docking these compounds onto the hydrophobic pocket on gp41 and characterize structures of binding complexes. The binding interactions of gp41-molecule and free energies of binding are obtained through molecular dynamics simulation and molecular mechanic/Poisson- Boitzmann surface area （ MM/PBSA ） calculation. Specific molecular interactions in the gp41-inhibitor complexes are identified. The present computational study complements the corresponding experimental investigation and helps establish a good starting point tbr further refinement of small molecular gp41 inhibitors.
基金The National Basic Research Program of China(973Program)(No.2007CB936300)the High Technology Research and Devel-opment Program of Jiangsu Province(No.BG2006033).
文摘A poly （ p-phenylenevinylene ） （ PPV ） alternating copolymer, poly [ （ 2, 5-diphenylene-1, 3, 4-oxadiazole ）-4-4＇ - vinylene-alt-2-methoxy-5-（ 2-ethylhexyloxy ）-1, 4-phenylenevinylene] （oxa-MEHPV）, is synthesized by Heck coupling reaction and characterized with UV-vis, Fourier transform infrared （ FT-IR ）, ^1H-NMR and photoluminescence （ PL ） spectroscopy, oxa-MEHPV possesses an outstanding thermal stability and shows excellent solubility in common organic solvents such as dichloromethane, chloroform, toluene, and tetrahydrofuran（THF）. The introduction of the electron-deficient 1, 3, 4-oxadiazole units into the MEH-PPV backbone also increases the electron affinities of the conjugated segment, which leads to the blue-shift of the maximum absorption wavelength and makes the polymer have a high optical band-gap energy, good electron-transporting stability and high PL quantum yield.
文摘Developing orally available small molecule inhibitors of HIV-1 fusion has attracted significant interest over many years. Frey had recently reported several synthetic compounds which are experimentally shown to inhibit cell-cell fusion in the low micromolar range. We carried out computational study to help identify possible binding modes by docking these compounds onto the hydrophobic pocket on gp41 and to characterize structures of binding complexes. The detailed gp41-molecule binding interactions and free energies of binding are obtained through mo- lecular dynamics simulation and MM-PBSA calculation. Specific molecular interactions in the gp41-inhibitor com- plexes are identified. The present computational study complements the corresponding experimental investigation and helps establish a good starting point for further refinement of small molecular gp41 inhibitors.
