title: Synthesis, pharmacological evaluation and docking studies of new sulindac analogues.
abstract: This paper describes the synthesis, pharmacological evaluation and docking studies of a series of new sulindac analogues. Overall, the designed compounds revealed good, in vivo, antinociceptive activity and satisfactory anti-inflammatory profile. Flexible molecular docking with COX-1/COX-2 has shown putative binding modes of the designed compounds while the theoretical evaluation of cell permeability based on Lipinski's rule of five has helped rationalize the biological results.
authors.affiliation: Laboratório de Avaliação e Síntese de Substâncias Bioativas (LASSBio), Faculdade de Farmácia, Universidade Federal do Rio de Janeiro (UFRJ), Rio de Janeiro, PO Box 68023, RJ 21944-970, Brazil.
authors.forename: Nelilma C
authors.initials: NC
authors.lastname: Romeiro
authors.forename: Ramon D F
authors.initials: RD
authors.lastname: Leite
authors.forename: Lidia M
authors.initials: LM
authors.lastname: Lima
authors.forename: Suzana V S
authors.initials: SV
authors.lastname: Cardozo
authors.forename: Ana L P
authors.initials: AL
authors.lastname: de Miranda
authors.forename: Carlos A M
authors.initials: CA
authors.lastname: Fraga
authors.forename: Eliezer J
authors.initials: EJ
authors.lastname: Barreiro
mesh_terms: D000894:Anti-Inflammatory Agents, Non-Steroidal / Q000138:chemical synthesis / Q000737:chemistry*; D002463:Cell Membrane Permeability; D003198:Computer Simulation; D051545:Cyclooxygenase 1 / Q000378:metabolism; D051546:Cyclooxygenase 2 / Q000378:metabolism; D015195:Drug Design; D006801:Humans; D011355:Prodrugs; D011485:Protein Binding; D013329:Structure-Activity Relationship; D013467:Sulindac / Q000031:analogs & derivatives* / Q000494:pharmacology
chemical_list: D000894:Anti-Inflammatory Agents, Non-Steroidal; D011355:Prodrugs; D013467:Sulindac; D051545:Cyclooxygenase 1; D051546:Cyclooxygenase 2