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Journal of Inorganic Biochemistry

Supplementary Information (SI)

New mononuclear and binuclear oxomolybdenum(V) complexes containing N-

N chelator: Syntheses, DFT calculations, interaction with BSA protein and in

vitro cytotoxic activity

Malini Roya, Debanjana Biswala, Oiendrilla Sarkarb, Nikhil Ranjan Pramanik*c, Michael G.B

Drewd, Pritam Sadhukhane, Mousumi Kundue, Parames C. Sile, Syamal Chakrabarti*a

aDepartment of Chemistry, University College of Science, 92, Acharya Prafulla Chandra Road,

Kolkata:700009, West Bengal, India.

bHooghly Jyotish Chandra Vidyapith, Chinsurah, Hooghly, PIN: 712101, West Bengal, India.

cDepartment of Chemistry, Bidhannagar College, EB-2, Sector-1, Salt Lake, Kolkata: 700064,

India.

dDepartment of Chemistry, The University of Reading, Whiteknights, Reading RG66AD, UK.

eDivision of Molecular Medicine, Bose Institute, P-1/12, CIT Scheme VII M, Kolkata 700054,

India.

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Table of contents:

Fig.S1: IR Spectra of the (a) ligand (L), (b) complex 1 and (c) complex 4.

Fig.S2: ESI-MS of the (a) ligand (L) and (b) complex 2.

Fig.S3: TG-DT curve of complex 1 under N2 atmosphere.

Fig.S4: TG-DT curve of complex 2 under N2 atmosphere.

Fig.S5: TG-DT curve of complex 3 under N2 atmosphere.

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Fig.S6: TG-DT curve of complex 4 under N2 atmosphere.

Fig.S7: Frontier orbitals in complex 1.

Fig.S8: Frontier orbitals in complex 3.

Fig.S9: FACS analysis with annexin V-FITC in the MCF-7 and HeLa cells. The cells

were exposed to 40 μM of each compound. The lower left quadrant represents the

untagged cells (non-apoptotic cells) and the cells in the lower right quadrant represent

the FITC tagged cells (apoptotic cells).

Fig.S10: FACS analysis with H2DCFDA in the MCF-7 and HeLa cells. The cells

were exposed to 40 μM of each compound. The x-axis in the figures represents the

fluorescence intensity of the DCFDA.

(a)

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(b)

(c)

Fig.S1: IR Spectra of the (a) ligand (L), (b) complex 1 and (c) complex 4.

4

(a)

5

(b)

Fig.S2: ESI-MS of the (a) ligand (L) and (b) complex 2.

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Fig.S3 TG-DT curve of complex 1 under N2 atmosphere

Fig.S4 TG-DT curve of complex 2 under N2 atmosphere.

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Fig.S5 TG-DT curve of complex 3 under N2 atmosphere.

Fig.S6 TG-DT curve of complex 4 under N2 atmosphere.

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(a) (b) (c) (d)

(e) (f) (g) (h)

(i) (j)

(k) (l) (m) (n)

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(o) (p) (q) (r)

(s) (t)

Fig.S7: Frontier orbital in complex 1, (a) α-LUMO+4, (b) α-LUMO+3, (c) α-LUMO+2, (d) α-

LUMO+1, (e) α-LUMO, (f) α-HOMO, (g) α-HOMO-1, (h) α-HOMO-2, (i) α-HOMO-3,

(j) α-HOMO-4.

(k) β-LUMO+4, (l) β-LUMO+3, (m) β-LUMO+2, (n) β-LUMO+1, (o) β-LUMO, (p)

β-HOMO, (q) β-HOMO-1, (r) β-HOMO-2, (s) β-HOMO-3, (t) β-HOMO-4.

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(a) (b) (c) (d)

(e) (f) (g) (h)

(i) (j)

Fig.S8: Frontier orbital in complex 3, (a) LUMO+4, (b) LUMO+3, (c) LUMO+2, (d) LUMO

+1, (e) LUMO, (f) HOMO, (g) HOMO-1, (h) HOMO-2, (i) HOMO-3, (j) HOMO-4.

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Fig.S9: FACS analysis with annexin V-FITC in the MCF-7 and HeLa cells. The cells

were exposed to 40 μM of each compound. The lower left quadrant represents the

untagged cells (non-apoptotic cells) and the cells in the lower right quadrant represent

the FITC tagged cells (apoptotic cells).

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Fig.S10: FACS analysis with H2DCFDA in the MCF-7 and HeLa cells. The cells

were exposed to 40 μM of each compound. The x-axis in the figures represents the

fluorescence intensity of the DCFDA.