PMID- 23487487
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20211021
IS  - 1612-4758 (Print)
IS  - 1612-4766 (Electronic)
IS  - 1612-4758 (Linking)
VI  - 35
IP  - 3
DP  - 2010
TI  - In Silico Design and Evaluation of Carboxylesterase Inhibitors.
PG  - 240-249
AB  - Carboxylesterases (CEs) are important enzymes that catalyze biological 
      detoxification, hydrolysis of certain pesticides, and metabolism of many 
      esterified drugs. The development of inhibitors for CE has many potential uses, 
      including increasing drug lifetime and altering biodistrubution; reducing or 
      abrogating toxicity of metabolized drugs; and reducing pest resistance to 
      insecticides. In this review, we discuss the major classes of known mammalian CE 
      inhibitors and describe our computational efforts to design new scaffolds for 
      development of novel, selective inhibitors. We discuss several strategies for in 
      silico inhibitor development, including structure docking, database searching, 
      multidimensional quantitative structure activity analysis (QSAR), and a 
      newly-used approach that uses QSAR combined with de novo drug design. While our 
      research is focused on design of specific inhibitors for human intestinal 
      carboxylesterase (hiCE), the methods described are generally applicable to 
      inhibitors of other enzymes, including CE from other tissues and organisms.
FAU - Stoddard, Shana V
AU  - Stoddard SV
AD  - Department of Chemistry and Biochemistry, University of Mississippi, University, 
      MS 38677, USA.
FAU - Yu, Xiaozhen
AU  - Yu X
FAU - Potter, Philip M
AU  - Potter PM
FAU - Wadkins, Randy M
AU  - Wadkins RM
LA  - eng
GR  - R01 CA108775/CA/NCI NIH HHS/United States
PT  - Journal Article
PL  - Germany
TA  - J Pest Sci (2004)
JT  - Journal of pest science
JID - 101312656
PMC - PMC3593733
MID - NIHMS443622
OTO - NOTNLM
OT  - CPT-11
OT  - QSAR
OT  - drug design
OT  - irinotecan
OT  - modeling
OT  - molecular dynamics
EDAT- 2010/01/01 00:00
MHDA- 2010/01/01 00:01
PMCR- 2013/03/11
CRDT- 2013/03/15 06:00
PHST- 2013/03/15 06:00 [entrez]
PHST- 2010/01/01 00:00 [pubmed]
PHST- 2010/01/01 00:01 [medline]
PHST- 2013/03/11 00:00 [pmc-release]
AID - 10.1584/jpestics.R10-06 [doi]
PST - ppublish
SO  - J Pest Sci (2004). 2010;35(3):240-249. doi: 10.1584/jpestics.R10-06.