
Bioorganic and Medicinal Chemistry (2021)
Update date:2022-08-05
Topics:
Corrêa, Michelle F.
Balico-Silva, André L.
Kiss, Dóra J.
Fernandes, Gustavo A.B.
Maraschin, Jhonatan C.
Parreiras-e-Silva, Lucas T.
Varela, Marina T.
Sim?es, Sarah C.
Bouvier, Michel
Keser?, Gy?rgy M.
Costa-Neto, Claudio M.
Fernandes, Jo?o Paulo S.
Histamine acts through four different receptors (H1R-H4R), the H3R and H4R being the most explored in the last years as drug targets. The H3R is a potential target to treat narcolepsy, Parkinson's disease, epilepsy, schizophrenia and several other CNS-related conditions, while H4R blockade leads to anti-inflammatory and immunomodulatory effects. Our group has been exploring the dihydrobenzofuranyl-piperazines (LINS01 series) as human H3R/H4R ligands as potential drug candidates. In the present study, a set of 12 compounds were synthesized from adequate (dihydro)benzofuran synthons through simple reactions with corresponding piperazines, giving moderate to high yields. Four compounds (1b, 1f, 1g and 1h) showed high hH3R affinity (pKi > 7), compound 1h being the most potent (pKi 8.4), and compound 1f showed the best efficiency (pKi 8.2, LE 0.53, LLE 5.85). BRET-based assays monitoring Gαi activity indicated that the compounds are potent antagonists. Only one compound (2c, pKi 7.1) presented high affinity for hH4R. In contrast to what was observed for hH3R, it showed partial agonist activity. Docking experiments indicated that bulky substituents occupy a hydrophobic pocket in hH3R, while the N-allyl group forms favorable interactions with hydrophobic residues in the TM2, 3 and 7, increasing the selectivity towards hH3R. Additionally, the importance of the indole NH in the interaction with Glu5.46 from hH4R was confirmed by the modeling results, explaining the affinity and agonistic activity of compound 2c. The data reported in this work represent important findings for the rational design of future compounds for hH3R and hH4R.
View MoreChangzhou naidechemical Co.Ltd
Contact:+86-519-82589807
Address:NO.25,Houyang street,Jintan,Changzhou City
Hangzhou Bayee Chemical Co.,Ltd.
Contact:+86-571-86990109
Address:No.380, Jiangnan Auenue, Binjiang District, Hangzhou, China
NINGBO PANGS CHEM INT’L CO., LTD.
Contact:+86-0574-27666801
Address:Floor 21, Building 11, Xintiandi, No. 689, Shijiroad, Ningbo, Zhejiang, China
Shijiazhuang Haotian Chemical Co., Ltd.
Contact:86-311-85044374
Address:293 Donggang Road
Contact:+86-574-89075960
Address:#100 Xiang Yun Road, New High tech area, Ningbo, China
Doi:10.1021/acscatal.7b03465
(2017)Doi:10.1021/jo01133a015
(1953)Doi:10.1021/cs501326p
(2014)Doi:10.1081/SIM-200026204
(2004)Doi:10.1016/j.tet.2012.01.044
(2012)Doi:10.1080/00397911.2010.540731
(2012)