Structural and electronic properties of new fullerene derivatives and their possible application as HIV-1 protease inhibitors
| Autor: | Wael M. Elshemey, Noha A. Saleh, Ali Jameel Hameed, Anwar A. Elsayed, Medhat Ibrahim |
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| Rok vydání: | 2010 |
| Předmět: |
Quantitative structure–activity relationship
Fullerene Protein Conformation Stereochemistry medicine.medical_treatment Quantitative Structure-Activity Relationship Analytical Chemistry HIV Protease HIV-1 protease Computational chemistry Aspartic acid medicine Humans Molecule Instrumentation Spectroscopy Protease Molecular Structure biology Chemistry Active site HIV Protease Inhibitors Atomic and Molecular Physics and Optics Models Chemical biology.protein Thermodynamics Density functional theory Fullerenes |
| Zdroj: | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 75:702-709 |
| ISSN: | 1386-1425 |
| DOI: | 10.1016/j.saa.2009.11.042 |
| Popis: | Density functional theory (DFT) calculations have been carried out at the hybrid Becke 3-Lee-Yang-Parr; B3LYP/3-21G** level of theory to study two series of hydroxy-chalca-acetic acid-(4-pyrrolidin-1-yl-phenyl) ester [C(60)-C(2)H(4)N-(4-XCOCH(2)OH)C(6)H(4)] and hydroxy-chalcoacetic acid-[2-(2-hydroxy-acetylchalcanyl)-4-pyrrolidin-1-yl-phenyl] ester[C(60)-C(2)H(4)N-(3,4-XCOCH(2)OH)C(6)H(4)]. The X atom is O, S or Se for the two series. The vibrational spectra, physical, chemical, thermodynamics and Quantitative Structure Activity Relationship (QSAR) properties of the studied molecules are calculated and discussed. We have evaluated these molecules as HIV-1 protease inhibitors based on the hydrogenation interaction between the hydroxymethylcarbonyl (HMC) groups and the two aspartic acid of the HIV-1 protease active site. Results show that some of the investigated fullerene-based derivatives can be considered promising as HIV-1 protease inhibitors. |
| Databáze: | OpenAIRE |
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