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Molecular dynamics simulations for the identification of bioactive molecules: inhibitors of the interaction between the dengue virus envelope glycoprotein and cellular C-type lectins

Grant number: 13/00927-7
Support type:Scholarships in Brazil - Doctorate (Direct)
Effective date (Start): May 01, 2013
Effective date (End): January 15, 2018
Field of knowledge:Biological Sciences - Biophysics - Molecular Biophysics
Principal researcher:Antonio Caliri
Grantee:Leandro Oliveira Bortot
Home Institution: Faculdade de Ciências Farmacêuticas de Ribeirão Preto (FCFRP). Universidade de São Paulo (USP). Ribeirão Preto , SP, Brazil
Associated research grant:08/11706-3 - Investigation of the molecular mechanisms of the infection processes of human cells by dengue virus, AP.TEM
Associated scholarship(s):16/04958-2 - Molecular mechanisms underlying the recognition of the Dengue Virus envelope glycoprotein by the cellular lectin DC-SIGN and potential inhibitors of such interaction, BE.EP.DD


Dengue is a spreading mosquito-borne, with three billion susceptible people around the world. It is caused by any of the four existing viral serotypes and can cause symptoms which range from mild to a fatal syndrome that leads to mortality levels of 20%. Although the advances towards a safe and effective vaccine, little attention has been given to the development of new therapeutic strategies against the disease. Among the advances in the understanding of the infection process, it has been shown that the viral envelope glycoprotein is recognized by the cellular C-type lectins CLEC5A, Mannose Receptor and DC-SIGN and that these interactions are potential targets to new antiviral approaches. In this context, this project proposes, through a mixed computational-experimental methodology, the identification of molecules that have the potential to inhibit the interaction between the viral envelope glycoprotein and the aforementioned receptors. (AU)

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Scientific publications (4)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
BORTOT, LEANDRO OLIVEIRA; BASHARDANESH, ZAHEDEH; VAN DER SPOEL, DAVID. Making Soup: Preparing and Validating Models of the Bacterial Cytoplasm for Molecular Simulation. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 60, n. 1, p. 322-331, JAN 2020. Web of Science Citations: 0.
GARCIA DE FIGUEIREDO-RINHEL, ANDREA SILVA; DE ANDRADE, MICASSIO FERNANDES; LANDI-LIBRANDI, ANA PAULA; CALEIRO SEIXAS AZZOLINI, ANA ELISA; KABEYA, LUCIANA MARIKO; BASTOS, JAIRO KENUPP; LUCISANO-VALIM, YARA MARIA. Incorporation of Baccharis dracunculifolia DC (Asteraceae) leaf extract into phosphatidylcholine-cholesterol liposomes improves its anti-inflammatory effect in vivo. NATURAL PRODUCT RESEARCH, v. 33, n. 17, p. 2521-2525, SEP 2 2019. Web of Science Citations: 2.
ANDRADE, MICASSIO F.; KABEYA, LUCIANA M.; BORTOT, LEANDRO O.; DOS SANTOS, GABRIELA B.; SANTOS, EVERTON O. L.; ALBIERO, LUCINEIA R.; FIGUEIREDO-RINHEL, ANDREA S. G.; CARVALHO, CAMILA A.; AZZOLINI, ANA ELISA C. S.; CALIRI, ANTONIO; PUPO, MONICA T.; EMERY, FLAVIO S.; LUCISANO-VALIM, YARA MARIA. The 3-phenylcoumarin derivative 6,7-dihydroxy-3-[3 `,4 `-methylenedioxyphenyl]-coumarin downmodulates the Fc gamma R- and CR-mediated oxidative metabolism and elastase release in human neutrophils: Possible mechanisms underlying inhibition of the formation and release of neutrophil extracellular traps. Free Radical Biology and Medicine, v. 115, p. 421-435, FEB 1 2018. Web of Science Citations: 3.
FIGUEIREDO-RINHEL, ANDREA S. G.; DE MELO, LAMARTINE L.; BORTOT, LEANDRO O.; SANTOS, EVERTON O. L.; ANDRADE, MICASSIO F.; AZZOLINI, ANA ELISA C. S.; KABEYA, LUCIANA M.; CALIRI, ANTONIO; BASTOS, JAIRO K.; LUCISANO-VALIM, YARA MARIA. Baccharis dracunculifolia DC (Asteraceae) selectively modulates the effector functions of human neutrophils. Journal of Pharmacy and Pharmacology, v. 69, n. 12, p. 1829-1845, DEC 2017. Web of Science Citations: 2.
Academic Publications
(References retrieved automatically from State of São Paulo Research Institutions)
BORTOT, Leandro Oliveira. Molecular mechanisms underlying the recognition of the Dengue virus envelope glycosylations by C-Type Lectins and its potential inhibitors. 2018. Doctoral Thesis - Universidade de São Paulo (USP). Faculdade de Ciências Farmacêuticas de Ribeirão Preto (PCARP/BC) Ribeirão Preto.

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