Farmaco. 2002 Feb;57(2):153-65.

Molecular modeling as a powerful technique for understanding small-large molecules interactions.

Source

Dipartimento Farmaco Chimico Tecnologico, Università degli Studi di Siena, Italy. botta@unisi.it

Abstract

In the present review we summarize recent work, aimed at a better understanding of the interactions in macromolecule ligand complexes, performed by means of computational tools such as pseudoreceptor generation, molecular docking, conformational search and energy minimization. While the first approach has been applied when the three-dimensional structural properties of the biological target were unknown, the remaining protocols exploited the knowledge of the overall structure of the involved macromolecules and their active sites. Molecular modeling techniques were used in the cases reported to study and propose macromolecular binding sites and to predict their interactions with bioactive conformers of the ligands.

PMID:: 11902658; [PubMed - indexed for MEDLINE]

Publication Types, MeSH Terms, Substances

Publication Types

Review

MeSH Terms

Substances

LinkOut - more resources

Full Text Sources

Other Literature Sources

Supplemental Content

Save items

Related citations in PubMed

Research on anti-HIV-1 agents. Investigation on the CD4-Suradista binding mode through docking experiments. [J Comput Aided Mol Des. 2000]
Research on anti-HIV-1 agents. Investigation on the CD4-Suradista binding mode through docking experiments.
Manetti F, Corelli F, Mongelli N, Borgia AL, Botta M. J Comput Aided Mol Des. 2000 May; 14(4):355-68.
Modeling RNA-ligand interactions: the Rev-binding element RNA-aminoglycoside complex. [J Med Chem. 1998]
Modeling RNA-ligand interactions: the Rev-binding element RNA-aminoglycoside complex.
Leclerc F, Cedergren R. J Med Chem. 1998 Jan 15; 41(2):175-82.
Computer-aided molecular design of highly potent HIV-1 RT inhibitors: 3D QSAR and molecular docking studies of efavirenz derivatives. [SAR QSAR Environ Res. 2006]
Computer-aided molecular design of highly potent HIV-1 RT inhibitors: 3D QSAR and molecular docking studies of efavirenz derivatives.
Pungpo P, Saparpakorn P, Wolschann P, Hannongbua S. SAR QSAR Environ Res. 2006 Aug; 17(4):353-70.
Review Ligand-protein docking: cancer research at the interface between biology and chemistry. [Curr Med Chem. 2003]
Review Ligand-protein docking: cancer research at the interface between biology and chemistry.
Glen RC, Allen SC. Curr Med Chem. 2003 May; 10(9):763-7.
Review Complexity and simplicity of ligand-macromolecule interactions: the energy landscape perspective. [Curr Opin Struct Biol. 2002]
Review Complexity and simplicity of ligand-macromolecule interactions: the energy landscape perspective.
Verkhivker GM, Bouzida D, Gehlhaar DK, Rejto PA, Freer ST, Rose PW. Curr Opin Struct Biol. 2002 Apr; 12(2):197-203.

See reviews... See all...

Recent activity

Clear Turn Off Turn On

Molecular modeling as a powerful technique for understanding small-large molecul...
Molecular modeling as a powerful technique for understanding small-large molecules interactions.
Farmaco. 2002 Feb ;57(2):153-65.

PubMed
Annotation: Chronic Fatigue Syndrome in children and adolescents.
Annotation: Chronic Fatigue Syndrome in children and adolescents.
J Child Psychol Psychiatry. 2002 Feb ;43(2):169-76.

PubMed
The Jeune syndrome (asphyxiating thoracic dystrophy) in an adult.
The Jeune syndrome (asphyxiating thoracic dystrophy) in an adult.
Am J Med. 1975 Dec ;59(6):857-62.

PubMed
Epidemiology of breast cancer.
Epidemiology of breast cancer.
Lancet Oncol. 2001 Mar ;2(3):133-40.

PubMed
Nonsteroidal anti-inflammatory drugs, apoptosis, and colon-cancer chemopreventio...
Nonsteroidal anti-inflammatory drugs, apoptosis, and colon-cancer chemoprevention.
Lancet Oncol. 2002 Mar ;3(3):166-74.

PubMed

Your browsing activity is empty.

Activity recording is turned off.

Turn recording back on

PubMed

Result Filters

Display Settings:

Send to: