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Titolo:
Research on anti-HIV-1 agents. Investigation on the CD4-Suradista binding mode through docking experiments
Autore:
Manetti, F; Corelli, F; Mongelli, N; Borgia, AL; Botta, M;
Indirizzi:
Univ Siena, Dipartimento Farm Chim Tecnol, I-53100 Siena, Italy Univ Siena Siena Italy I-53100 to Farm Chim Tecnol, I-53100 Siena, Italy Univ Siena, Ctr Interdipartimentale Studio Sistemi Biomol, I-53100 Siena, Italy Univ Siena Siena Italy I-53100 udio Sistemi Biomol, I-53100 Siena, Italy Pharmacia & Upjohn Inc, I-20014 Milan, Italy Pharmacia & Upjohn Inc Milan Italy I-20014 ohn Inc, I-20014 Milan, Italy
Titolo Testata:
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
fascicolo: 4, volume: 14, anno: 2000,
pagine: 355 - 368
SICI:
0920-654X(200005)14:4<355:ROAAIO>2.0.ZU;2-L
Fonte:
ISI
Lingua:
ENG
Soggetto:
IMMUNODEFICIENCY-VIRUS TYPE-1; ANTI-HIV AGENT; CD4 RECEPTOR; 2-ARYLPROPIONIC ESTERS; SUBSTRATE-SPECIFICITY; ENVELOPE GLYCOPROTEIN; SYNTHETIC PEPTIDES; CANDIDA-RUGOSA; INFECTION; GP120;
Keywords:
anti-HIV-1 agents; binding mode; CD4; molecular docking; Suradista compounds;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Life Sciences
Citazioni:
38
Recensione:
Indirizzi per estratti:
Indirizzo: Corelli, F Univ Siena, Dipartimento Farm Chim Tecnol, Via A Moro SNC, I-53100 Siena, Italy Univ Siena Via A Moro SNC Siena Italy I-53100 100 Siena, Italy
Citazione:
F. Manetti et al., "Research on anti-HIV-1 agents. Investigation on the CD4-Suradista binding mode through docking experiments", J COMPUT A, 14(4), 2000, pp. 355-368

Abstract

Sulfonated distamycin (Suradista) derivatives exhibit anti-HIV-1 activity by inhibiting the binding of the viral envelope glycoprotein gp120 to its receptor (CD4). With the aim to propose a possible binding mode between Suradistas and the CD4 macromolecule, molecular docking experiments, followed by energy minimization of the complexes thus obtained, were performed. Computational results show that ligand binding at the CD4 surface involves two or three positively charged regions of the macromolecule, in agreement with the results of X-ray crystallographic analysis of a ternary complex (CD4/gp120/neutralizing antibody) recently reported in the literature. Our findings account well for the structure-activity relationship found for Suradista compounds.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 25/11/20 alle ore 15:48:43