PMID- 30425801
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20200930
IS  - 2001-0370 (Print)
IS  - 2001-0370 (Electronic)
IS  - 2001-0370 (Linking)
VI  - 16
DP  - 2018
TI  - In Vitro and In Silico Insights into sEH Inhibitors with Amide-Scaffold from the 
      Leaves of Capsicum chinense Jacq.
PG  - 404-411
LID - 10.1016/j.csbj.2018.10.017 [doi]
AB  - Two compounds termed 1 and 2 were isolated from the leaves of Capsicum chinense 
      using column chromatography. Their structures were identified as amide scaffolds 
      by analyzing spectroscopic signals. Compounds 1 and 2 have been confirmed to be 
      competitive soluble epoxide hydrolase (sEH) inhibitors that suppress the 
      catalytic reaction of sEH in a dose-dependent manner in vitro. Molecular docking 
      was used for analyzing two binding clusters of ligand and receptor. The results 
      confirmed that the key amino acids interacting with the ligand were Asp335, 
      Tyr383, and Gln384. On the basis of molecular dynamics, inhibitors 1 and 2 were 
      noted to interact at a distance of 3.5 A from Asp335, Tyr383, Leu408 and Tyr466, 
      and Asp335, Tyr383, and Tyr466, respectively. These results highlight the 
      potential of N-trans-coumaroyltyramine (1) and N-trans-feruloyltyramine (2) as 
      sEH inhibitors.
FAU - Kim, Jang Hoon
AU  - Kim JH
AD  - Advanced Radiation Technology Institute, Korea Atomic Energy Research Institute, 
      Jeongeup 56212, Republic of Korea.
FAU - Jo, Yeong Deuk
AU  - Jo YD
AD  - Advanced Radiation Technology Institute, Korea Atomic Energy Research Institute, 
      Jeongeup 56212, Republic of Korea.
FAU - Kim, Hyo-Young
AU  - Kim HY
AD  - Advanced Radiation Technology Institute, Korea Atomic Energy Research Institute, 
      Jeongeup 56212, Republic of Korea.
FAU - Kim, Bo-Ram
AU  - Kim BR
AD  - Advanced Radiation Technology Institute, Korea Atomic Energy Research Institute, 
      Jeongeup 56212, Republic of Korea.
FAU - Nam, Bomi
AU  - Nam B
AD  - Advanced Radiation Technology Institute, Korea Atomic Energy Research Institute, 
      Jeongeup 56212, Republic of Korea.
LA  - eng
PT  - Journal Article
DEP - 20181031
PL  - Netherlands
TA  - Comput Struct Biotechnol J
JT  - Computational and structural biotechnology journal
JID - 101585369
PMC - PMC6222292
OTO - NOTNLM
OT  - Amide-based inhibitors
OT  - Capsicum chinense Jacq. cv. Habanero
OT  - Molecular docking
OT  - Molecular dynamics
OT  - Solanaceace
EDAT- 2018/11/15 06:00
MHDA- 2018/11/15 06:01
PMCR- 2018/10/31
CRDT- 2018/11/15 06:00
PHST- 2018/09/12 00:00 [received]
PHST- 2018/10/24 00:00 [revised]
PHST- 2018/10/26 00:00 [accepted]
PHST- 2018/11/15 06:00 [entrez]
PHST- 2018/11/15 06:00 [pubmed]
PHST- 2018/11/15 06:01 [medline]
PHST- 2018/10/31 00:00 [pmc-release]
AID - S2001-0370(18)30141-7 [pii]
AID - 10.1016/j.csbj.2018.10.017 [doi]
PST - epublish
SO  - Comput Struct Biotechnol J. 2018 Oct 31;16:404-411. doi: 
      10.1016/j.csbj.2018.10.017. eCollection 2018.