NDLI: Research on anti-HIV-1 agents. Investigation on the CD4-Suradista binding mode through docking experiments

Content Provider	Springer Nature Link
Author	Manetti, Fabrizio Corelli, Federico Mongelli, Nicola Lombardi Borgia, Andrea Botta, Maurizio
Copyright Year	2000
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.
Starting Page	355
Ending Page	368
Page Count	14
File Format	PDF
ISSN	0920654X
Journal	Journal of Computer-Aided Molecular Design
Volume Number	14
Issue Number	4
e-ISSN	15734951
Language	English
Publisher	Kluwer Academic Publishers
Publisher Date	2000-01-01
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Computer Applications in Chemistry Physical Chemistry Animal Anatomy / Morphology / Histology
Content Type	Text
Resource Type	Article
Subject	Drug Discovery Physical and Theoretical Chemistry Computer Science Applications

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Research on anti-HIV-1 agents. Investigation on the CD4-Suradista binding mode through docking experiments