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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Molecular modeling approaches of selective adenosine receptor type 2A agonists as potential anti-inflammatory drugs

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Author(s):
Santos, Cleydson B. R. [1, 2, 3, 4] ; Santos, Kelton L. B. [1, 2, 3] ; Cruz, Jorddy N. [1] ; Leite, Franco H. A. [5] ; Borges, Rosivaldo S. [2] ; Taft, Carlton A. [6] ; Campos, Joaquin M. [7] ; Silva, Carlos H. T. P. [8, 4]
Total Authors: 8
Affiliation:
[1] Univ Fed Amapa, Dept Biol Sci & Hlth, Lab Modeling & Computat Chem, Macapa - Brazil
[2] Fed Univ, Inst Hlth Sci, Grad Program Med Chem & Mol Modeling, Belem, Para - Brazil
[3] Univ Fed Amapa, Grad Program Biotechnol & Biodivers Network BIONO, Macapa - Brazil
[4] Univ Sao Paulo, Fac Pharmaceut Sci Ribeirao Preto, Computat Lab Pharmaceut Chem, Ribeirao Preto - Brazil
[5] Univ Estadual Feira de Santana, Lab Mol Modeling, Feira De Santana, BA - Brazil
[6] Brazilian Ctr Phys Res, Rio De Janeiro - Brazil
[7] Univ Granada, Fac Pharm, Biosanit Inst Granada IbsGRANADA, Dept Pharmaceut Organ Chem, Campus Cartuja, Granada - Spain
[8] Univ Sao Paulo, Fac Philosophy Sci & Letters Ribeirao Preto, Dept Chem, Ribeirao Preto, SP - Brazil
Total Affiliations: 8
Document type: Journal article
Source: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS; v. 39, n. 9 MAY 2020.
Web of Science Citations: 10
Abstract

Adenosine A(2A) receptor (A(2A)R) is the predominant receptor in immune cells, where its activation triggers cAMP-mediated immunosuppressive signaling and the underlying inhibition of T cells activation and T cells-induced effects mediated by cAMP-dependent kinase proteins mechanisms. In this study, were used ADME/Tox, molecular docking and molecular dynamics simulations to investigate selective adenosine A(2A)R agonists as potential anti-inflammatory drugs. As a result, we obtained two promising compounds (A and B) that have satisfactory pharmacokinetic and toxicological properties and were able to interact with important residues of the A(2A)R binding cavity and during the molecular dynamics simulations were able to keep the enzyme complexed. Communicated by Ramaswamy H. Sarma (AU)

FAPESP's process: 14/11009-1 - Planning of new candidates for anti-inflammatory drugs design
Grantee:Cleydson Breno Rodrigues dos Santos
Support Opportunities: Scholarships in Brazil - Post-Doctoral