PMID- 33017789
OWN - NLM
STAT- MEDLINE
DCOM- 20210514
LR  - 20210514
IS  - 1873-3557 (Electronic)
IS  - 1386-1425 (Linking)
VI  - 246
DP  - 2021 Feb 5
TI  - N-substitution in isatin thiosemicarbazones decides nuclearity of Cu(II) 
      complexes - Spectroscopic, molecular docking and cytotoxic studies.
PG  - 118963
LID - S1386-1425(20)30942-2 [pii]
LID - 10.1016/j.saa.2020.118963 [doi]
AB  - The mono- (1) and bi-nuclear (2) copper(II) complexes containing N-substituted 
      isatin thiosemicarbazone(s) were synthesized, and characterized by analytical and 
      spectroscopic (UV-Visible, FT-IR and EPR) techniques. Bimetallic nature of 
      complex 2 was confirmed by single crystal X-ray crystallography. The structures 
      predicted by spectroscopic and crystallographic methods were validated by 
      computational studies. From the spectroscopic, crystallographic and computational 
      data, the structures were found to be distorted square planar for 1 and distorted 
      square pyramidal for 2. Molecular docking studies showed hydrogen bonding and 
      hydrophobic interactions of the complexes with tyrosinase kinase receptors. 
      Complex 1 exhibited promising cytotoxic activity against Jurkat (leukemia) cell 
      line, and complex 2 displayed more activity against HeLa S3 (cervical) and Jurkat 
      cell lines with the IC(50) values of 3.53 and 3.70 muM, respectively. Cytotoxicity 
      of 1 (Jurkat) and 2 (Jurkat and HeLa S3) was better than that of cisplatin. 
      Morphological changes in A549 (lung), HeLa S3 and Jurkat cell lines were examined 
      in presence of the active complexes with the co-staining of Hoechst, AO (acridine 
      orange) and EB (ethidium bromide) by fluorescence microscope.
CI  - Copyright (c) 2020 Elsevier B.V. All rights reserved.
FAU - Haribabu, Jebiti
AU  - Haribabu J
AD  - Department of Chemistry, National Institute of Technology, Tiruchirappalli 
      620015, India; Faculty of Pharmaceutical Sciences, Tokyo University of Science, 
      2641 Yamazaki, Noda 278-8510, Japan.
FAU - Alajrawy, Othman I
AU  - Alajrawy OI
AD  - College of Applied Science, Department of Applied Chemistry, University of 
      Fallujah, Fallujah 00964, Iraq.
FAU - Jeyalakshmi, Kumaramangalam
AU  - Jeyalakshmi K
AD  - Department of Chemistry, National Institute of Technology, Tiruchirappalli 
      620015, India; Department of Chemistry, M. Kumarasamy College of Engineering, 
      Karur 639113, India.
FAU - Balachandran, Chandrasekar
AU  - Balachandran C
AD  - Faculty of Pharmaceutical Sciences, Tokyo University of Science, 2641 Yamazaki, 
      Noda 278-8510, Japan.
FAU - Krishnan, Dhanabalan Anantha
AU  - Krishnan DA
AD  - Centre of Advanced Study in Crystallography and Biophysics, University of Madras, 
      Guindy Campus, Chennai 600025, India.
FAU - Bhuvanesh, Nattamai
AU  - Bhuvanesh N
AD  - Department of Chemistry, Texas A & M University, College Station, TX 77842, USA.
FAU - Aoki, Shin
AU  - Aoki S
AD  - Faculty of Pharmaceutical Sciences, Tokyo University of Science, 2641 Yamazaki, 
      Noda 278-8510, Japan; Research Institute for Science and Technology, Tokyo 
      University of Science, 2641 Yamazaki, Noda 278-8510, Japan.
FAU - Natarajan, Karuppannan
AU  - Natarajan K
AD  - Department of Chemistry, Sri Ramakrishna Mission Vidyalaya College of Arts and 
      Science, Coimbatore 641 020, India.
FAU - Karvembu, Ramasamy
AU  - Karvembu R
AD  - Department of Chemistry, National Institute of Technology, Tiruchirappalli 
      620015, India. Electronic address: kar@nitt.edu.
LA  - eng
PT  - Journal Article
DEP - 20200918
PL  - England
TA  - Spectrochim Acta A Mol Biomol Spectrosc
JT  - Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
JID - 9602533
RN  - 0 (Antineoplastic Agents)
RN  - 0 (Coordination Complexes)
RN  - 0 (Thiosemicarbazones)
RN  - 789U1901C5 (Copper)
RN  - 82X95S7M06 (Isatin)
SB  - IM
MH  - *Antineoplastic Agents/pharmacology
MH  - *Coordination Complexes/pharmacology
MH  - Copper
MH  - Crystallography, X-Ray
MH  - *Isatin/pharmacology
MH  - Molecular Docking Simulation
MH  - Spectroscopy, Fourier Transform Infrared
MH  - *Thiosemicarbazones/pharmacology
OTO - NOTNLM
OT  - Cu(II) complexes
OT  - Cytotoxicity
OT  - Molecular docking
OT  - Spectroscopy
OT  - Theoretical calculations
OT  - Thiosemicarbazones
COIS- Declaration of competing interest The authors declare that they have no known 
      competing financial interests or personal relationships that could have appeared 
      to influence the work reported in this paper.
EDAT- 2020/10/06 06:00
MHDA- 2021/05/15 06:00
CRDT- 2020/10/05 20:10
PHST- 2020/07/22 00:00 [received]
PHST- 2020/09/08 00:00 [revised]
PHST- 2020/09/14 00:00 [accepted]
PHST- 2020/10/06 06:00 [pubmed]
PHST- 2021/05/15 06:00 [medline]
PHST- 2020/10/05 20:10 [entrez]
AID - S1386-1425(20)30942-2 [pii]
AID - 10.1016/j.saa.2020.118963 [doi]
PST - ppublish
SO  - Spectrochim Acta A Mol Biomol Spectrosc. 2021 Feb 5;246:118963. doi: 
      10.1016/j.saa.2020.118963. Epub 2020 Sep 18.