Identification of potential modulator of Anopheles gambiae odorant binding protein 1 by hierarchical virtual screening and molecular dynamics.

Journal of Biomolecular Structure & Dynamics
Mayra Ramos do BomfimFranco Henrique Andrade Leite

Abstract

Malaria is a protozoan infection transmitted by the bite of the infected female mosquito belonging to the genus Anopheles spp., which causes more than 445 million annual deaths worldwide. Available drugs have serious adverse effects (e.g. blurred vision, hypotension and headache) and species-dependent efficacy. An alternative to overcome these problems involve the use of molecules with affinity to the Anopheles gambiae mosquito odor receptors, minimizing the reinfection process as well as reducing the problems related to pharmacological therapy. The vector control can interrupt the epidemiological cycle and, therefore, control the malaria incidence. In the olfactory pathway, odorant binding protein 1 acts on the first level of odor recognition on malarial vector and thus can be used to modulate mosquito behavior and development of new attracts or repellents. Thus, this study applied ligand-based (2D-chemical similarity) and structure-based (docking and molecular dynamics) computational approaches to prioritize potential olfactory modulators on natural products catalogs at ZINC15 database (n = 98,379). Hierarchical virtual screening prioritized a potential olfactory modulator (Z8217) against Anopheles gambiae odorant binding pro...Continue Reading

References

Feb 1, 1996·Journal of Molecular Graphics·W HumphreyK Schulten
Oct 8, 2005·Journal of Computational Chemistry·David Van Der SpoelHerman J C Berendsen
Nov 30, 2006·Drug Discovery Today·Peter Willett
Apr 19, 2007·Journal of Natural Products·Josefin LarssonAnders Backlund
Aug 3, 2007·Interactive Cardiovascular and Thoracic Surgery·Giedrius Vanagas
Nov 24, 2007·BMC Bioinformatics·Daniel H HusonRegula Rupp
Oct 17, 2008·Molekuliarnaia biologiia·M Iu LobanovO V Galzitskaia
Dec 17, 2008·Journal of Computer-aided Molecular Design·Josefin RosénAnders Backlund
Apr 29, 2009·Journal of Computational Chemistry·Garrett M MorrisArthur J Olson
Oct 7, 2009·Journal of Chemical Information and Modeling·Oranit DrorHaim J Wolfson
Jan 9, 2010·Trends in Parasitology·Anna CohuetDidier Fontenille
Feb 2, 2010·Journal of Chemical Ecology·John A PickettWalter S Leal
Jun 15, 2010·Journal of Chemical Information and Modeling·Pierre Baldi, Ramzi Nasr
Aug 6, 2011·The Journal of Biological Chemistry·Foteini DavrazouDavid N M Jones
Dec 20, 2011·Genetics and Molecular Research : GMR·J FanD F Cheng
May 10, 2012·Journal of Computer-aided Molecular Design·Scott R BrozellRobert C Rizzo
May 17, 2012·Journal of Chemical Information and Modeling·John J IrwinRyan G Coleman
Jun 22, 2012·Journal of Medicinal Chemistry·Michael M MysingerBrian K Shoichet
Nov 14, 2012·Memórias do Instituto Oswaldo Cruz·Anna Caroline C AguiarAntoniana U Krettli
May 9, 2013·Current Topics in Medicinal Chemistry·Rodolpho C Braga, Carolina H Andrade
Jan 31, 2014·Journal of Computer-aided Molecular Design·Katarzyna B KoziaraAlan E Mark
Jan 1, 2013·Computational and Structural Biotechnology Journal·Thomas G KristensenChristian N S Pedersen
Feb 25, 2015·Tropical Parasitology·Saikat GhoshAnand Sharma
Mar 26, 2015·MBio·Megan KellyAudrey R Odom
Apr 16, 2015·Nucleic Acids Research·Sebastian SalentinMichael Schroeder

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Citations

Feb 9, 2021·Journal of Biomolecular Structure & Dynamics·David Bacelar Costa JúniorFranco Henrique Andrade Leite

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BETA
biosensor
protein folding
PLIP
Profiler

Software Mentioned

Surflex
- X
Marvin Sketch
Autodock Tools
Marvin® Sketch
protomol
SigmaPlot
AutoDock Vina
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AuPosSom

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