PMID- 29704602
OWN - NLM
STAT- MEDLINE
DCOM- 20181012
LR  - 20181012
IS  - 1879-0003 (Electronic)
IS  - 0141-8130 (Linking)
VI  - 115
DP  - 2018 Aug
TI  - Implication of sulfonylurea derivatives as prospective inhibitors of human 
      carbonic anhydrase II.
PG  - 961-969
LID - S0141-8130(18)30632-9 [pii]
LID - 10.1016/j.ijbiomac.2018.04.131 [doi]
AB  - Selective carbonic anhydrase (CA) inhibitors have gained a lot of importance 
      owing to the implication of specific isoforms of CA in certain diseases like 
      glaucoma, leukemia, cystic fibrosis, and epilepsy. A novel class of sulfonylurea 
      derivatives was synthesized from corresponding sulfonyl chlorides and amines. 
      Compounds with different pendant moieties in the sulfonylurea derivatives show 
      significant interactions with human carbonic anhydrase II (CAII). In vitro 
      evaluation of the sulfonylurea derivatives revealed that three compounds possess 
      admirable inhibitory activity against CAII. Compounds containing methyl (G2), 
      isopropyl (G4) and o-tosyl (G5) groups displayed IC(50) (109-137 mum) for CAII. 
      Fluorescence binding and cytotoxicity studies revealed that these compounds are 
      showing good binding affinity (18-34 muM) to CAII and non- toxic to human cells. 
      Further, molecular docking studies of G2, G4 and G5 with CAII showed that these 
      compounds fit nicely in the active site of CAII. Molecular dynamics simulation 
      studies of these compounds complexed with CAII showed that essential interactions 
      were maintained up to 50 ns of simulation. These results indicate the promising 
      nature of the sulfonylurea scaffold towards CAII inhibition and opens scope of 
      hit to-lead optimization for discovery of effective drugs against CAII-associated 
      disorders.
CI  - Copyright (c) 2018 Elsevier B.V. All rights reserved.
FAU - Idrees, Danish
AU  - Idrees D
AD  - Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, 
      Jamia Nagar, New Delhi 110025, India.
FAU - Hadianawala, Murtuza
AU  - Hadianawala M
AD  - Department of Chemistry, Indian Institute of Technology, Palaj, Gandhinagar, 
      Gujarat 382355, India.
FAU - Mahapatra, Amarjyoti Das
AU  - Mahapatra AD
AD  - Department of Chemistry, Indian Institute of Technology, Palaj, Gandhinagar, 
      Gujarat 382355, India.
FAU - Datta, Bhaskar
AU  - Datta B
AD  - Department of Chemistry, Indian Institute of Technology, Palaj, Gandhinagar, 
      Gujarat 382355, India. Electronic address: bdatta@iitgn.ac.in.
FAU - Roy, Sonam
AU  - Roy S
AD  - Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, 
      Jamia Nagar, New Delhi 110025, India.
FAU - Ahamad, Shahzaib
AU  - Ahamad S
AD  - Department of Biotechnology, College of Engineering & Technology, IFTM 
      University, Lodhipur-Rajput, Delhi Road, Moradabad, India.
FAU - Khan, Parvez
AU  - Khan P
AD  - Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, 
      Jamia Nagar, New Delhi 110025, India.
FAU - Imtaiyaz Hassan, Md
AU  - Imtaiyaz Hassan M
AD  - Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, 
      Jamia Nagar, New Delhi 110025, India. Electronic address: mihassan@jmi.ac.in.
LA  - eng
PT  - Journal Article
DEP - 20180426
PL  - Netherlands
TA  - Int J Biol Macromol
JT  - International journal of biological macromolecules
JID - 7909578
RN  - 0 (Sulfonylurea Compounds)
RN  - EC 4.2.1.- (Carbonic Anhydrase II)
SB  - IM
MH  - Carbonic Anhydrase II/*antagonists & inhibitors/chemistry/metabolism
MH  - Catalytic Domain
MH  - HEK293 Cells
MH  - Humans
MH  - Molecular Docking Simulation
MH  - Molecular Dynamics Simulation
MH  - Sulfonylurea Compounds/*chemistry/metabolism/*pharmacology
OTO - NOTNLM
OT  - Carbonic anhydrase
OT  - Enzyme inhibition
OT  - Structure based drug design
OT  - Sulfonyl urea derivatives
EDAT- 2018/04/29 06:00
MHDA- 2018/10/13 06:00
CRDT- 2018/04/29 06:00
PHST- 2018/02/06 00:00 [received]
PHST- 2018/04/23 00:00 [revised]
PHST- 2018/04/24 00:00 [accepted]
PHST- 2018/04/29 06:00 [pubmed]
PHST- 2018/10/13 06:00 [medline]
PHST- 2018/04/29 06:00 [entrez]
AID - S0141-8130(18)30632-9 [pii]
AID - 10.1016/j.ijbiomac.2018.04.131 [doi]
PST - ppublish
SO  - Int J Biol Macromol. 2018 Aug;115:961-969. doi: 10.1016/j.ijbiomac.2018.04.131. 
      Epub 2018 Apr 26.