**Electronic Structures and Molecular Properties**

12 Will-be-set-by-IN-TECH

22 Quantum Chemistry – Molecules for Innovations

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**3** 

**Quantum Chemical Calculations** 

Fatma Kandemirli\*,\*\* et al.

*Niğde University,* 

*Turkey* 

**for some Isatin Thiosemicarbazones** 

Derivatives of isatin are reported to be present in mammalian tissues and body fluids (Casas et al., 1996; Agrawal & Sartorelli, 1978; Casas et al., 1994; Medvedev et al., 1998; Boon, 1997; Pandeya & Dimmock, 1993; Rodríguez-Argüelles et al., 1999; Casas et al., 2000) and possess antibacterial (Daisley & Shah, 1984), antifungal (Piscopo et al., 1987), and anti-HIV (Pandeya et al., 1998, 1999) activities. *N*-methylisatin--4', 4' – diethylthiosemicarbazone were also reported to have activity against the viruses such as cytomegalo and moloney leukemia viruses (Sherman et al., 1980; Ronen et al., 1987). With the help of combinatorial method, the cytotoxicity and antiviral activities of isaitin--thiosemicarbazones against the vaccine virus

Some 5-fluoroisatin, 5-fluoro-1-morpholino/piperidinomethyl, and 5-nitroisaitn synthesized. They are reported to have anti-TB activity. ETM Study has also been carried out on these compounds (Karali et al., 2007). Synthesis and quantum chemical calculations of 5-methoxyisatin-3-(N-cyclohexyl), its Zn (II) and Ni (II) complexes (Kandemirli et al., 2009a), and 5-methoxyisatin-3-(*N*-cyclohexyl)thiosemicarbazone (Kandemirli et al., 2009b) were studied. The thiosemicarbazones likely possess anti-HIV activity according to 3D

Isatin-thiosemicarbazones may coordinate through the deprotonated nitrogen atom, sulphur atom of thiosemicarbazone group, and carbonyl oxygen atom with the metal, depending on its nature. Zinc (II) and mercury (II) complexes of isatin-3-thiosemicarbazones were reported to be coordinated through imino nitrogen and thiolato sulfur atoms and was

It was reported that only amino nitrogen atom coordinates in the Cu (II) complex (Ivanov et al., 1988). Quantum chemical calculations and IR studies on Zn (II) and Ni (II) complexes of

and cowpox virus-infected human cells were evaluated (Pirrung et al., 2005).

pharmacophoric distance map analysis (Bal et al., 2005).

suggested to have tetrahedral structures (Akinchan et al., 2002).

M. Iqbal Choudhary2, Sadia Siddiq2, Murat Saracoglu3, Hakan Sayiner4,

Taner Arslan5, Ayşe Erbay6 and Baybars Köksoy6

*2University of Karachi, Pakistan*, *3Erciyes University, Turkey*, *4Kahta State Hospital*, *Turkey*, *5Osmangazi University, Turkey*, *Turkey*, *6Kocaeli University, Turkey* 

*\*\**Corresponding Author

**1. Introduction** 

 \*
