Structure-based drug design for protein arginine deiminase Type IV (PAD4) receptor: Chemoinformatics approach

Autor: Cleydson B.R. Santos, Jorddy N. Cruz, Leonardo B. Federico, Suraj N. Mali, Njogu M. Kimani, Cleison C. Lobato, Rai C. Silva, José A.H.M. Bittencourt, Ruan S. Bastos, Renato A. da Costa, Carlos H.T.P. da Silva

Publikováno v: Chemical Physics Impact, Vol 8, Iss , Pp 100464- (2024)

Rheumatoid Arthritis (RA) is the second most common type of arthritis with symptoms first appearing in patients between 40 and 60 years of age. The number of older persons is projected to double to 1.5 billion in 2050, globally. Peptidylarginine deim

Externí odkaz: https://doaj.org/article/0941656facf448228f61070139647038

Identification of New Inhibitors with Potential Antitumor Activity from Polypeptide Structures via Hierarchical Virtual Screening

Autor: Elenilze F. B. Ferreira, Luciane B. Silva, Glauber V. Costa, Josivan S. Costa, Mayara A. T. Fujishima, Rozires P. Leão, André L. S. Ferreira, Leonardo B. Federico, Carlos H. T. P. Silva, Joaquín M. C. Rosa, Williams J. C. Macêdo, Cleydson B. R. Santos

Publikováno v: Molecules, Vol 24, Iss 16, p 2943 (2019)

Leukemias are neoplasms that affect hematopoietic cells, which are developed by genetic alterations (mutations) that lead to the loss of proliferation control mechanisms (maturation and/or cell death). The α4β1 integrin receptor is a therapeutic ta

Externí odkaz: https://doaj.org/article/bcc61fa09add40c685cabc6606af5e32

Identification of novel αβ-tubulin modulators with antiproliferative activity directed to cancer therapy using ligand and structure-based virtual screening

Autor: Leonardo B Federico, Amanda de Fraga Dias, Ana Maria Oliveira Battastini, Guilherme Martins Silva, Fabrício Figueiró, Luciano T. Costa, Joaquín Maria Carmpos Rosa, Cleydson B. R. Santos, Carlos Henrique Tomich de Paula da Silva

Publikováno v: International Journal of Biological Macromolecules. 165:3040-3050

Among several strategies related to cancer therapy targeting the modulation of αβ-tubulin has shown encouraging findings, more specifically when this is achieved by inhibitors located at the colchicine binding site. In this work, we aim to fish new

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::55b1b113da2c8d53a82106fcd44b069f
https://doi.org/10.1016/j.ijbiomac.2020.10.136

Revisiting the Proposition of Binding Pockets and Bioactive Poses for GSK-3β Allosteric Modulators Addressed to Neurodegenerative Diseases

Autor: Isaque Antonio Galindo Francischini, Carlos Henrique Tomich de Paula da Silva, R Silva, Leonardo B Federico, Cleydson B. R. Santos, Kelton L. B. Santos, Rosivaldo S. Borges, Mariana Pegrucci Barcelos, Guilherme Martins Silva, Suzane Quintana Gomes

Publikováno v: International Journal of Molecular Sciences, Vol 22, Iss 8252, p 8252 (2021)
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
International Journal of Molecular Sciences
Volume 22
Issue 15

Glycogen synthase kinase-3 beta (GSK-3β) is an enzyme pertinently linked to neurodegenerative diseases since it is associated with the regulation of key neuropathological features in the central nervous system. Among the different kinds of inhibitor

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::056625044dcdf3c6d67f89e733f8925b
https://www.mdpi.com/1422-0067/22/15/8252

Key Aspects for Achieving Hits by Virtual Screening Studies

Autor: Leonardo B Federico, Gulherme Martins Silva, Carlos Henrique Tomich de Paula da Silva, Isaque Antonio Galindo Francischini, Carlton A. Taft, Mariana Pegrucci Barcelos

Publikováno v: Functional Properties of Advanced Engineering Materials and Biomolecules ISBN: 9783030622251

Virtual screening studies consists of applying successive filters to large groups of molecules, called virtual libraries, in order to obtain a small number of hits. These hits, after going through activity-proving studies, generally in vitro enzymati

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::dd04bac713878b270584e09761d04222
https://doi.org/10.1007/978-3-030-62226-8_16