In silico improvement of the cyanobacterial lectin microvirin and mannose interaction

Lima, Adonis de Melo; Siqueira, Andrei Santos; Moller, Marina Luiza Saraiva; Souza, Rafael Concei??o de; Cruz, Joddy Neves; Lima, Alex Ranieri Jer?nimo; Silva, Ronaldo Correia da; Aguiar, D?lia Cristina Figueira; Vianez J?nior, Jo?o L?dio da Silva Gon?alves; Gon?alves, Evonnildo Costa

Artigo

In silico improvement of the cyanobacterial lectin microvirin and mannose interaction

Lectins that bind to HIV envelope glycoprotein can inhibit virus-cell fusion and be used for rational drug design. This paper presents the results of anin silicoapproach to improve affinity interaction between the cyanobacterial lectin microvirin and its ligand Man alpha(1-2)Man. Comparative modelin...

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Autor principal:	Lima, Adonis de Melo
Outros Autores:	Siqueira, Andrei Santos, Moller, Marina Luiza Saraiva, Souza, Rafael Concei??o de, Cruz, Joddy Neves, Lima, Alex Ranieri Jer?nimo, Silva, Ronaldo Correia da, Aguiar, D?lia Cristina Figueira, Vianez J?nior, Jo?o L?dio da Silva Gon?alves, Gon?alves, Evonnildo Costa
Grau:	Artigo
Idioma:	eng
Publicado em:	Taylor & Francis 2020
Assuntos:	Lectinas Lectina de Liga??o a Manose Simula??o de Din?mica Molecular Cianobact?rias Microvirina
Acesso em linha:	http://patua.iec.gov.br//handle/iec/4178

id	ir-iec-4178
recordtype	dspace
spelling	ir-iec-41782020-10-13T12:43:11Z In silico improvement of the cyanobacterial lectin microvirin and mannose interaction Lima, Adonis de Melo Siqueira, Andrei Santos Moller, Marina Luiza Saraiva Souza, Rafael Concei??o de Cruz, Joddy Neves Lima, Alex Ranieri Jer?nimo Silva, Ronaldo Correia da Aguiar, D?lia Cristina Figueira Vianez J?nior, Jo?o L?dio da Silva Gon?alves Gon?alves, Evonnildo Costa Lectinas Lectina de Liga??o a Manose Simula??o de Din?mica Molecular Cianobact?rias Microvirina Lectins that bind to HIV envelope glycoprotein can inhibit virus-cell fusion and be used for rational drug design. This paper presents the results of anin silicoapproach to improve affinity interaction between the cyanobacterial lectin microvirin and its ligand Man alpha(1-2)Man. Comparative modeling and molecular dynamics tools were used. Additionally, the alanine scanning webserver was used to study the importance of protein residues in the binding site and to guide mutant production. The model obtained presented two homologous domains designated as domains A and B, each consisting of a single strand with triple and antiparallel beta-sheets of (beta 1-beta 3 and beta 6-beta 8). Disulfide bonds between the cysteines (Cys60-Cys80, Cys63-Cys78 and Cys8-Cys24) were also found. The highly conserved binding site, including residues Asn44, Ile45, Asp46, Gln54, Asn55, Glu58, Thr59, Gln81, Thr82 and Met83. The RMSD values of the di-mannose and the interaction site were very stable during the molecular dynamics. Calculations of the occupation time of the hydrogen bonds were made for the residues that showed interaction in the complex lectin and ligand. The residue that contributed most to the interaction with Man alpha(1-2)Man was Asn55. After validation, the model generated remained stable during the entire simulation. Despite its structural similarity with the template we used, our mutant (Thr82Arg) showed a higher affinity interaction with Man alpha(1-2)Man. Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) ICAAF 099/2014; National Council for Scientific and Technological Development (CNPq) 311686/2015-0. 2020-10-13T12:25:11Z 2020-10-13T12:25:11Z 2020 Artigo LIMA, Adonis de Melo et al. In silico improvement of the cyanobacterial lectin microvirin and mannose interaction. Journal of Biomolecular Structure and Dynamics, v. xx. n. xx, p. xx, Sept. 2020. 1538-0254 http://patua.iec.gov.br//handle/iec/4178 10.1080/07391102.2020.1821782 eng Acesso Embargado application/pdf Taylor & Francis
institution	Instituto Evandro Chagas (IEC)
collection	PATUA
language	eng
topic	Lectinas Lectina de Liga??o a Manose Simula??o de Din?mica Molecular Cianobact?rias Microvirina
spellingShingle	Lectinas Lectina de Liga??o a Manose Simula??o de Din?mica Molecular Cianobact?rias Microvirina Lima, Adonis de Melo In silico improvement of the cyanobacterial lectin microvirin and mannose interaction
topic_facet	Lectinas Lectina de Liga??o a Manose Simula??o de Din?mica Molecular Cianobact?rias Microvirina
description	Lectins that bind to HIV envelope glycoprotein can inhibit virus-cell fusion and be used for rational drug design. This paper presents the results of anin silicoapproach to improve affinity interaction between the cyanobacterial lectin microvirin and its ligand Man alpha(1-2)Man. Comparative modeling and molecular dynamics tools were used. Additionally, the alanine scanning webserver was used to study the importance of protein residues in the binding site and to guide mutant production. The model obtained presented two homologous domains designated as domains A and B, each consisting of a single strand with triple and antiparallel beta-sheets of (beta 1-beta 3 and beta 6-beta 8). Disulfide bonds between the cysteines (Cys60-Cys80, Cys63-Cys78 and Cys8-Cys24) were also found. The highly conserved binding site, including residues Asn44, Ile45, Asp46, Gln54, Asn55, Glu58, Thr59, Gln81, Thr82 and Met83. The RMSD values of the di-mannose and the interaction site were very stable during the molecular dynamics. Calculations of the occupation time of the hydrogen bonds were made for the residues that showed interaction in the complex lectin and ligand. The residue that contributed most to the interaction with Man alpha(1-2)Man was Asn55. After validation, the model generated remained stable during the entire simulation. Despite its structural similarity with the template we used, our mutant (Thr82Arg) showed a higher affinity interaction with Man alpha(1-2)Man.
format	Artigo
author	Lima, Adonis de Melo
author2	Siqueira, Andrei Santos Moller, Marina Luiza Saraiva Souza, Rafael Concei??o de Cruz, Joddy Neves Lima, Alex Ranieri Jer?nimo Silva, Ronaldo Correia da Aguiar, D?lia Cristina Figueira Vianez J?nior, Jo?o L?dio da Silva Gon?alves Gon?alves, Evonnildo Costa
author2Str	Siqueira, Andrei Santos Moller, Marina Luiza Saraiva Souza, Rafael Concei??o de Cruz, Joddy Neves Lima, Alex Ranieri Jer?nimo Silva, Ronaldo Correia da Aguiar, D?lia Cristina Figueira Vianez J?nior, Jo?o L?dio da Silva Gon?alves Gon?alves, Evonnildo Costa
title	In silico improvement of the cyanobacterial lectin microvirin and mannose interaction
title_short	In silico improvement of the cyanobacterial lectin microvirin and mannose interaction
title_full	In silico improvement of the cyanobacterial lectin microvirin and mannose interaction
title_fullStr	In silico improvement of the cyanobacterial lectin microvirin and mannose interaction
title_full_unstemmed	In silico improvement of the cyanobacterial lectin microvirin and mannose interaction
title_sort	in silico improvement of the cyanobacterial lectin microvirin and mannose interaction
publisher	Taylor & Francis
publishDate	2020
url	http://patua.iec.gov.br//handle/iec/4178
_version_	1717584483707781120
score	11.674684

In silico improvement of the cyanobacterial lectin microvirin and mannose interaction

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