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3-D QSAR studies on new dibenzyltin(IV) anticancer agents by comparative molecular field analysis (CoMFA)

Published on Jan 1, 2002in Bioorganic & Medicinal Chemistry Letters 2.45
· DOI :10.1016/S0960-894X(01)00684-9
Purnima M. Samuel3
Estimated H-index: 3
(Indian Institute of Chemical Technology),
Dick de Vos1
Estimated H-index: 1
+ 2 AuthorsSujit Roy29
Estimated H-index: 29
(IIT-KGP: Indian Institute of Technology Kharagpur)
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Abstract
Abstract Dibenzyltin(IV)dichloride and dibenzyltin(IV)diisothiocyanate derivatives with N,S-donor ligands show significant cytotoxic activities against human cancer cell lines, and are well compared to analogous dialkyltin(IV) derivatives. CoMFA models were generated for the first time for these organotin derivatives using the cytotoxic activities (against two human tumor cell lines, MCF-7, a mammary carcinoma and WiDr, a colon carcinoma) of 21 complexes. High r 2 and r 2 cv values for both CoMFA models indicate good predictive power for the models.
  • References (20)
  • Citations (37)
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References20
Newest
Published on Sep 1, 1999in Journal of Inorganic Biochemistry 3.22
José S. Casas24
Estimated H-index: 24
(University of Santiago de Compostela),
Alfonso Castiñeiras37
Estimated H-index: 37
(University of Santiago de Compostela)
+ 9 AuthorsAntonio Bonati25
Estimated H-index: 25
(University of Parma)
Abstract Reaction of the title ligands (HPyTSC and HS(S)PPh 2 , respectively) with R 2 SnO (R=Me, Et, Bu) in ethanol (EtOH) afforded the complexes [SnMe 2 (PyTSC)(S 2 PPh 2 )]·EtOH ( 1 ) and [SnR 2 (PyTSC)(S 2 PPh 2 )] (R=Et ( 2 ), Bu ( 3 )). The structures of 1 and 2 were determined by single-crystal X-ray diffractometry. In both these complexes the tin atom is coordinated to an N,N,S-dentate thiosemicarbazonate ligand, an anisobidentate dithiophosphinato ligand and the two R groups. The coordi...
28 Citations Source Cite
Published on Jul 1, 1999in Applied Organometallic Chemistry 3.26
Marcel Gielen34
Estimated H-index: 34
(Vrije Universiteit Brussel),
Hassan Dalil11
Estimated H-index: 11
(Vrije Universiteit Brussel)
+ 3 AuthorsRudolph Willem38
Estimated H-index: 38
(Vrije Universiteit Brussel)
Di-n-butyl-, triphenyl and tri-n-butyltin derivatives of 3S,4S-3-[(R)-1-(tert-butyldimethylsilyloxy)ethyl-4-[(R)-1-carboxyethyl]-2-azetidinone were synthesized and characterized. Their antitumour activity was screened against seven tumoural cell lines of human origin. Copyright (C) 1999 John Wiley & Sons, Ltd.
38 Citations Source Cite
Published on Dec 1, 1998in Applied Organometallic Chemistry 3.26
Marcel Gielen34
Estimated H-index: 34
(Vrije Universiteit Brussel),
Hassan Dalil11
Estimated H-index: 11
(Vrije Universiteit Brussel)
+ 2 AuthorsRudolph Willem38
Estimated H-index: 38
(Vrije Universiteit Brussel)
The synthesis and characterization of di-n-butyl-, tri-n-butyl- and triphenyltin gibberellates are reported. Their antitumour activities in vitro against a panel of seven human tumour cell lines are given and compared with those of drugs used clinically. (C) 1998 John Wiley & Sons, Ltd.
13 Citations Source Cite
Published on Sep 1, 1998in Journal of Applied Toxicology 3.06
Purnima M. Samuel3
Estimated H-index: 3
(Indian Institute of Chemical Technology),
Sujit Roy29
Estimated H-index: 29
(Indian Institute of Chemical Technology)
+ 1 AuthorsJ. Venkateswara Rao1
Estimated H-index: 1
(Indian Institute of Chemical Technology)
In vitro effects of six dibenzyltin dichloride (A-series) and another six dibenzyltin diisothiocyanate (Bseries) complexes on Na 1 /K 1 -ATPase were studied. The rat brain synaptic membranes were prepared and significant ATPase inhibition was observed with all the complexes in a dose-dependent manner. The order of potency on Na 1 /K 1 -ATPase activity of the chloride complexes was found to be higher than that of the isothiocyanate complexes. The ic50 values range from 64 mM to 252 mM for the chl...
16 Citations Source Cite
Published on Nov 1, 1996in Journal of Inorganic Biochemistry 3.22
Qingshan Li1
Estimated H-index: 1
(NU: Nanjing University),
Pin Yang9
Estimated H-index: 9
(Shanxi University)
+ 1 AuthorsMaolin Guo3
Estimated H-index: 3
Abstract This contribution reports a solution and solid-state study of the aqueous nucleotide coordination chemistry of the dieihyltin(IV) antitumor agent, (C 2 H 5 )2SnC1 2 (phen). [trans-en 2 OS(η-H 2 ] (CF 3 SO 3 ) 2 , a versatile 1 H NMR probe for biomolecules, is first used to investigate the interaction of (C 2 H 5 ) 2 SnC1 2 (phen) with DGMP in neutral aqueous solution, and then the synthesis of mixed-ligands complexes formulated as (C 2 Hn5) S nC1(phenXNu) (Nu is nucleotide) by reactions...
172 Citations Source Cite
Published on May 1, 1991in Applied Organometallic Chemistry 3.26
Zhengquan Zhang1
Estimated H-index: 1
(Northeast Normal University),
Huade Pan7
Estimated H-index: 7
(Northeast Normal University)
+ 4 AuthorsMarcel Gielent1
Estimated H-index: 1
(Vrije Universiteit Brussel)
The synthesis and characterization of 10 new bis(;alkoxycarbonylmethyl)tin dibromides and of 14 of their complexes with bidentate nitrogen ligands (;bipyridyl, 1,10-phenanthroline and 5-nitro-1, 10-phenanthroline) are described. Their proton NMR spectra are discussed. Their in vitro antitumour activity against two human cancer cell lines, MCF-7 and WiDr, is low compared to antitumour drugs used clinically.
12 Citations Source Cite
Published on Jul 1, 1990in Inorganica Chimica Acta 2.43
Sheng-Zhi Hu7
Estimated H-index: 7
(Ha Tai: Xiamen University),
Dashuang Shi2
Estimated H-index: 2
(Ha Tai: Xiamen University)
+ 4 AuthorsChenghui Xu1
Estimated H-index: 1
(AS: Academia Sinica)
Le complexe forme a partir de SnEt 2 Cl 2 cristallise dans le systeme Pca2 1 avec a=13,912 A, b=13,074 A, c=11,186 A
22 Citations Source Cite
Published on Mar 1, 1990in Journal of Computer-aided Molecular Design 3.25
James J. P. Stewart15
Estimated H-index: 15
(USAFA: United States Air Force Academy)
1,825 Citations Source Cite
Published on Jan 1, 1989in Applied Organometallic Chemistry 3.26
Brain N Biddle1
Estimated H-index: 1
(University of Bedfordshire),
John S Gray1
Estimated H-index: 1
(University of Bedfordshire)
Investigation of the antitumour activity of a series of diorganotin dichloride complexes (4-ZC6H4)2SnCl2·L2, where Z = OMe, Me, F, Cl, and CF3 and L2 = 2,2′-bipyridyl (bipy), 1,10-phenanthroline (phen) and 2-aminomethylpyridine (amp) is reported. A number of these complexex are shown to exhibit reproducible activity in vivo towards P388 lymphocytic leukaemia in mice. 1H NMR data are reported for an extended series of (4-ZC6H4)4Sn and the parent dichlorides (4-ZC6H4)2SnCl2 of the above-mentioned ...
8 Citations Source Cite
Cited By37
Newest
Published on Mar 1, 2019in Journal of Molecular Structure 2.12
Arelly M. Cantón-Díaz1
Estimated H-index: 1
(Universidad Autónoma de Nuevo León),
Blanca M. Muñoz-Flores8
Estimated H-index: 8
(Universidad Autónoma de Nuevo León)
+ 5 AuthorsVíctor M. Jiménez-Pérez13
Estimated H-index: 13
(Universidad Autónoma de Nuevo León)
Abstract A couple of luminescent organotin compounds derivated from ligands-ONO were obtained by multicomponent microwave assisted synthesis in short time (15 min) and good yields: (( E )-8, 8-8-diphenylbenzo[d] naphtho [1,2-h][1,3,6,2] dioxazastannonine ( 1 ) and ( E )11, 13- di- tert -butyl, 8- diphenylbenzo [d] naphtho [1,2-h][1,3,6,2] dioxazastannonine ( 2 )). Both compounds were fully characterized by NMR ( 1 H, 13 C, and 119 Sn; 2D-NMR, HETCOR and COSY), UV–Vis, IR, and high-resolution mas...
1 Citations Source Cite
Published on May 1, 2018in Applied Organometallic Chemistry 3.26
Ranjana Kumari2
Estimated H-index: 2
(IITR: Indian Institute of Technology Roorkee),
Mala Nath22
Estimated H-index: 22
(IITR: Indian Institute of Technology Roorkee)
1 Citations Source Cite
Published on Feb 1, 2018in Applied Organometallic Chemistry 3.26
Safaa El-din H. Etaiw16
Estimated H-index: 16
(Tanta University),
Safaa N. Abdou8
Estimated H-index: 8
(Tanta University)
The new synthesized supramolecular complexes (SC); [Cu2(CN)4(Et3Sn)2(tbpe)], 1 and [Cu2(CN)3(Et3Sn)(bpe)], 2 (tbpe = trans-1,2-bis(4-pyridyl)ethene and bpe = 1,2-bis(4-pyridyl)ethane), were characterized by elemental analyses, electrical conductance, spectroscopic studies and thermal analyses. UV–Vis spectra and magnetic moment data suggested the tetrahedral geometry around Cu(I) atoms. The structures of the SC 1 and 2 were also theoretically studied using molecular mechanics (MM+). The structur...
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Published on Oct 1, 2017in Applied Organometallic Chemistry 3.26
George Eng21
Estimated H-index: 21
(UDC: University of the District of Columbia)
The aim of this review is to examine the current status of quantitative structure–activity/property relationships (QSAR/QSPR) as related to organotin chemistry. QSAR/QSPR are mathematical models that relate some measurable biological activity or physical property in a series of similar compounds to a descriptor or descriptors associated with the molecules. Descriptors used in QSAR/QSPR studies are endless, from traditional parameters to newly developed ones. They range from quantum chemical desc...
3 Citations Source Cite
Published on Apr 3, 2017in Phosphorus Sulfur and Silicon and The Related Elements 0.78
Priyanka Khatkar2
Estimated H-index: 2
(Guru Jambheshwar University of Science and Technology),
Sonika Asija2
Estimated H-index: 2
(Guru Jambheshwar University of Science and Technology)
4 Citations Source Cite
Published on Jan 1, 2016in Main Group Chemistry 0.63
Amit Kumar23
Estimated H-index: 23
,
Pratibha Chaudhary4
Estimated H-index: 4
+ 1 AuthorsNarender Kumar Kaushik15
Estimated H-index: 15
A group of organotin(IV) complexes with thiohydrazones derived from phenethylamine were synthesised
1 Citations Source Cite
Published on Jun 1, 2013in Phosphorus Sulfur and Silicon and The Related Elements 0.78
Mala Nath22
Estimated H-index: 22
(IITR: Indian Institute of Technology Roorkee),
Hitendra Singh4
Estimated H-index: 4
(IITR: Indian Institute of Technology Roorkee)
+ 1 AuthorsXueqing Song17
Estimated H-index: 17
(UDC: University of the District of Columbia)
Abstract New triorganotin(IV) derivatives of dipeptides with general formulae, R3Sn(HL), where R = Me and Ph, and HL is the monoanion of histidinylalanine and histidinylleucine, have been synthesized and characterized on the basis of infrared (IR), multinuclear NMR (1H, 13C, and 119Sn), and 119Sn Mossbauer spectroscopic studies. These derivatives exhibit distorted trigonal-bipyramidal geometry around tin in which dipeptide anion acts as bidentate ligand coordinating through carboxyl oxygen and a...
2 Citations Source Cite
Published on Jan 1, 2013in Journal of Chemistry 1.73
Reena Jain1
Estimated H-index: 1
,
Rajeev Singh13
Estimated H-index: 13
(DU: University of Delhi),
Narender Kumar Kaushik15
Estimated H-index: 15
A new series of organotin(IV) complexes with purine bases theophylline (HL1) and theobromine (L2) of the types R3Sn(L1), R2Sn(L1)Cl, R3Sn(L2)Cl, and R2Sn(L2)Cl2 (R = C6H5CH2–; p-ClC6H4CH2–) have been synthesized in anhydrous THF. The complexes were characterized by elemental analysis, conductance measurements, molecular weight determinations, UV-vis, IR, 1H, 13C NMR, and mass spectral studies. Various kinetic and thermodynamic parameters of these complexes have also been determined using TG/DTA ...
3 Citations Source Cite
Tidiane Diop2
Estimated H-index: 2
(UCAD: Cheikh Anta Diop University),
Libasse Diop8
Estimated H-index: 8
(UCAD: Cheikh Anta Diop University),
Arie van der Lee4
Estimated H-index: 4
(University of Montpellier)
In the structure of the title coordination polymer, {(C8H20N)[Sn3(CH3)9(SO4)2]}n, each of the three SnIV atoms is coordinated in a trigonal–bipyramidal manner by three methyl groups in the equatorial plane and by two O atoms of SO4 2− anions in the axial positions. The μ3-bridging mode of the sulfate anions leads to the formation of corrugated anionic layers parallel to (100). The uncoordinating O atom of one of the two SO4 2− anions is N—H⋯O hydrogen-bonded to the dibutyl­ammonium cation inter­...
2 Citations Source Cite
Tidiane Diop2
Estimated H-index: 2
(UCAD: Cheikh Anta Diop University),
Libasse Diop8
Estimated H-index: 8
(UCAD: Cheikh Anta Diop University)
+ 1 AuthorsAmanda C. Keeley4
Estimated H-index: 4
(Keene State College)
In the structure of the title monomeric coordination salt, (C3H10N)[Sn(C6H5)3Cl2], the SnIV atom is five coordinate, with the SnC3Cl2 entity in a trans trigonal–bipyramidal arrangement and the chlorine atoms in apical positions. In the crystal, the cations and anions are connected by N—H⋯Cl hydrogen bonds.
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