Computational Notes on Fullerene Based System as HIV-1 Protease Inhibitors

被引：23

作者：

Ibrahim, Medhat ^{[1
,2
]}

Saleh, Noha A. ^{[3
]}

Elshemey, Wael M. ^{[3
]}

Elsayed, Anwar A. ^{[3
]}

机构：

[1] Natl Res Ctr, Dept Spect, Cairo 12311, Egypt

[2] Jazan Univ, Fac Sci, Dept Phys, Jazan 2097, Saudi Arabia

[3] Cairo Univ, Fac Sci, Dept Biophys, Giza 12613, Egypt

来源：

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE | 2010年 / 7卷 / 01期

关键词：

Molecular Modeling; Fullerene; Chalcogene; HIV-1; Protease; Fulleropyrrolidine; C-60; DERIVATIVES;

D O I：

10.1166/jctn.2010.1350

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

According to the emerging biological applications of fullerene based systems, we try to utilize C-60 after modifying its surface with polar group to enhance its solubility. Furthermore, we add hydroxymethylcarbonyl to form [C-60-C2H4N-(2,4-XCOCH2OH)C6H4] where the X atom is O, S or Se. After that we perform geometry optimization and vibrational spectra using PM3 quantum mechanical method. Results show possible interaction between our structure and two aspartic acids units through hydrogen bonding This indicates the ability of our structure to further interact with the two aspartic acids of the HIV-1 protease active site through the Hydroxymethylcarbonyl groups; accordingly, could be introduced as HIV-1 Protease Inhibitors

引用

页码：224 / 227

页数：4

共 26 条

[1] First soluble M@C60 derivatives provide enhanced access to metallofullerenes and permit in vivo evaluation of Gd@C60[C(COOH)2]10 as a MRI contrast agent [J].

Bolskar, RD ;

Benedetto, AF ;

Husebo, LO ;

Price, RE ;

Jackson, EF ;

Wallace, S ;

Wilson, LJ ;

Alford, JM .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2003, 125 (18) :5471-5478

[2] Fullerene derivatives: an attractive tool for biological applications [J].

Bosi, S ;

Da Ros, T ;

Spalluto, G ;

Prato, M .

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2003, 38 (11-12) :913-923

[3] VIBRATIONAL SPECTROSCOPY OF C-60 AND C-70 TEMPERATURE-DEPENDENT STUDIES [J].

CHASE, B ;

HERRON, N ;

HOLLER, E .

JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (11) :4262-4266

[4] Fullerene derivatives protect against oxidative stress in RAW 264.7 cells and ischemia-reperfused lungs [J].

Chen, YW ;

Hwang, KC ;

Yen, CC ;

Lai, YL .

AMERICAN JOURNAL OF PHYSIOLOGY-REGULATORY INTEGRATIVE AND COMPARATIVE PHYSIOLOGY, 2004, 287 (01) :R21-R26

[5] THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1 - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL [J].

DEWAR, MJS ;

ZOEBISCH, EG ;

HEALY, EF ;

STEWART, JJP .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (13) :3902-3909

[6] Carboxyfullerenes as neuroprotective agents [J].

Dugan, LL ;

Turetsky, DM ;

Du, C ;

Lobner, D ;

Wheeler, M ;

Almli, CR ;

Shen, CKF ;

Luh, TY ;

Choi, DW ;

Lin, TS .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1997, 94 (17) :9434-9439

[7] Buckminsterfullerenol free radical scavengers reduce excitotoxic and apoptotic death of cultured cortical neurons [J].

Dugan, LL ;

Gabrielsen, JK ;

Yu, SP ;

Lin, TS ;

Choi, DW .

NEUROBIOLOGY OF DISEASE, 1996, 3 (02) :129-135

[8] Computational notes on structural, electronic and QSAR properties of [C60]fulleropyrrolidine-l-carbodithioic acid 2; 3 and 4-substituted-benzyl esters [J].

Hameed, Ali Jameel ;

Ibrahim, Medhat ;

ElHaes, Harlan .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2007, 809 (1-3) :131-136

[9]

Ibrahim A. T., 2008, Progress In Electromagnetics Research B, V1, P1, DOI 10.2528/PIERB07092504

[10]

Ibrahim M, 2005, CHINESE J PHYS, V43, P915

← 1 2 3 →