WO2012031343A3 - Identificação de alvos terapêuticos para desenho computacional de drogas contra bactérias dotadas da protéina pilt - Google Patents

Identificação de alvos terapêuticos para desenho computacional de drogas contra bactérias dotadas da protéina pilt Download PDF

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Publication number
WO2012031343A3
WO2012031343A3 PCT/BR2011/000317 BR2011000317W WO2012031343A3 WO 2012031343 A3 WO2012031343 A3 WO 2012031343A3 BR 2011000317 W BR2011000317 W BR 2011000317W WO 2012031343 A3 WO2012031343 A3 WO 2012031343A3
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WO
WIPO (PCT)
Prior art keywords
pilt
therapeutic targets
computer
monomer
interface
Prior art date
Application number
PCT/BR2011/000317
Other languages
English (en)
French (fr)
Other versions
WO2012031343A2 (pt
Inventor
Goran Neshich
Izabella Agostinho Pena Neshich
José Gilberto JARDINE
Leticia Nishimura
Ivan Mazoni
José SALIM
Original Assignee
Emresa Brasileira De Pesquisa Agropecuária - Embrapa
Priority date (The priority date is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the date listed.)
Filing date
Publication date
Application filed by Emresa Brasileira De Pesquisa Agropecuária - Embrapa filed Critical Emresa Brasileira De Pesquisa Agropecuária - Embrapa
Priority to US13/821,792 priority Critical patent/US10460827B2/en
Publication of WO2012031343A2 publication Critical patent/WO2012031343A2/pt
Publication of WO2012031343A3 publication Critical patent/WO2012031343A3/pt

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Classifications

    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B15/00—ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B15/00—ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
    • G16B15/20—Protein or domain folding
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B15/00—ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
    • G16B15/30—Drug targeting using structural data; Docking or binding prediction
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B20/00—ICT specially adapted for functional genomics or proteomics, e.g. genotype-phenotype associations
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B20/00—ICT specially adapted for functional genomics or proteomics, e.g. genotype-phenotype associations
    • G16B20/30—Detection of binding sites or motifs
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B20/00—ICT specially adapted for functional genomics or proteomics, e.g. genotype-phenotype associations
    • G16B20/50—Mutagenesis
    • Y—GENERAL TAGGING OF NEW TECHNOLOGICAL DEVELOPMENTS; GENERAL TAGGING OF CROSS-SECTIONAL TECHNOLOGIES SPANNING OVER SEVERAL SECTIONS OF THE IPC; TECHNICAL SUBJECTS COVERED BY FORMER USPC CROSS-REFERENCE ART COLLECTIONS [XRACs] AND DIGESTS
    • Y02—TECHNOLOGIES OR APPLICATIONS FOR MITIGATION OR ADAPTATION AGAINST CLIMATE CHANGE
    • Y02A—TECHNOLOGIES FOR ADAPTATION TO CLIMATE CHANGE
    • Y02A90/00—Technologies having an indirect contribution to adaptation to climate change
    • Y02A90/10—Information and communication technologies [ICT] supporting adaptation to climate change, e.g. for weather forecasting or climate simulation

Abstract

A presente invenção se refere a um método para identificar regiões alvo existentes na interface de monômeros constituintes da proteína PilT com o objetivo de desenhar moléculas potencialmente aplicáveis no comprometimento da atividade desta proteína, controlando, assim, processos infecciosos. O método é caracterizado pela (i) seleção de pelo menos uma sequência de aminoácidos constituidora de monômero de PilT; (ii) desenvolvimento de um modelo computacional tridimensional da estrutura homohexamérica de PilT; (iii) análise computacional para determinar os resíduos de aminoácidos formadores de interface (IFR) e suas características físico-químicas e estruturais para todas as cadeias dos modelos de complexos hexaméricos gerados; (iv) seleção das regiões a serem usadas como alvos terapêuticos (e alvos terapêuticos preferenciais) na interface entre os monômeros baseada na intensidade de determinados parâmetros; (v) modelagem computacional para o desenho de moléculas potencialmente capazes de efetuar ligações e/ou interações entre regiões alvo dos monômeros. Notadamente, algumas das principais aplicações desta tecnologia consistem nocombate à bactéria Xylella fastidiosa, agente etiológico da Clorose Variegada dos Citrus (CVC ou Amarelinho), e a doença de Pierce.
PCT/BR2011/000317 2010-09-08 2011-09-08 Identificação de alvos terapêuticos para desenho computacional de drogas contra bactérias dotadas da protéina pilt WO2012031343A2 (pt)

Priority Applications (1)

Application Number Priority Date Filing Date Title
US13/821,792 US10460827B2 (en) 2010-09-08 2011-09-08 Identification of therapeutic targets for computer-based design of drugs against bacteria containing the PilT protein

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
BRPI1003646-6A BRPI1003646A2 (pt) 2010-09-08 2010-09-08 identificaÇço de alvos terapÊuticos para desenho computacional de drogas contra bactÉrias dotadas da proteÍna pilt
BRPI1003646-6 2010-09-08

Publications (2)

Publication Number Publication Date
WO2012031343A2 WO2012031343A2 (pt) 2012-03-15
WO2012031343A3 true WO2012031343A3 (pt) 2012-05-03

Family

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Family Applications (1)

Application Number Title Priority Date Filing Date
PCT/BR2011/000317 WO2012031343A2 (pt) 2010-09-08 2011-09-08 Identificação de alvos terapêuticos para desenho computacional de drogas contra bactérias dotadas da protéina pilt

Country Status (3)

Country Link
US (1) US10460827B2 (pt)
BR (1) BRPI1003646A2 (pt)
WO (1) WO2012031343A2 (pt)

Families Citing this family (4)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
BRPI1104122A2 (pt) * 2011-08-04 2015-08-25 Brasil Pesquisa Agropec Metodo para previsão de mutantes que aumentem o índice de hidrofobicidade da superfície de proteínas
WO2013097012A1 (pt) * 2011-12-30 2013-07-04 Embrapa - Empresa Brasileira De Pesquisa Agropecuária Inibidores das enzimas poligalacturonases de fungos fitopatogênicos
CN109461474B (zh) * 2018-11-15 2022-10-04 河南师范大学 一种以sting为靶点的抗炎、抗肿瘤、抗免疫药物的虚拟筛选方法
CN110148437B (zh) * 2019-04-16 2021-01-01 浙江工业大学 一种残基接触辅助策略自适应的蛋白质结构预测方法

Citations (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US20030158672A1 (en) * 1999-11-10 2003-08-21 Kalyanaraman Ramnarayan Use of computationally derived protein structures of genetic polymorphisms in pharmacogenomics for drug design and clinical applications
US20070055459A1 (en) * 1999-05-12 2007-03-08 President And Fellows Of Harvard College Structure-based approach to design of protein-processivity factor interactions

Family Cites Families (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US20040034481A1 (en) * 2002-08-16 2004-02-19 Hurst John R. Methods for identifying a prospective binding site on a target molecule and for characterizing a site on a target molecule

Patent Citations (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US20070055459A1 (en) * 1999-05-12 2007-03-08 President And Fellows Of Harvard College Structure-based approach to design of protein-processivity factor interactions
US20030158672A1 (en) * 1999-11-10 2003-08-21 Kalyanaraman Ramnarayan Use of computationally derived protein structures of genetic polymorphisms in pharmacogenomics for drug design and clinical applications

Non-Patent Citations (4)

* Cited by examiner, † Cited by third party
Title
MATTICK, J.S. ET AL.: "Type IV pili and twitching motility.", ANNU REV MICROBIOL, vol. 56, 2002, pages 289 - 314 *
NESHICH, G. ET AL.: "STING Millennium: A web-based suite bf programs for comprehensive and simultaneous analysis of protein structure and sequence.", NUCLEIC ACIDS RES., vol. 31, no. 13, 2003, pages 3386 - 3392, XP055080027, DOI: doi:10.1093/nar/gkg578 *
SALI, A. ET AL.: "Comparative protein modelling by satisfaction of spatial restraints.", J. MDL. BIOL., vol. 234, 1993, pages 779 - 815, XP024008717, DOI: doi:10.1006/jmbi.1993.1626 *
SATYSHUR, K.A. ET AL., CRYSTAL STRUCTURES OF THE PILUS RETRACTION MOTOR PILT SUGGEST LARGE DOMAIN MOVEMENTS AND SUBUNIT COOPERATION DRIVE MOTILITY STRUCTURE, vol. 15, 2007, pages 363 - 376 *

Also Published As

Publication number Publication date
WO2012031343A2 (pt) 2012-03-15
BRPI1003646A2 (pt) 2013-01-08
US20130324425A1 (en) 2013-12-05
US10460827B2 (en) 2019-10-29

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