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Supplementary Material Design, synthesis, and identification of a novel napthalamide- isoselenocyanate compound NISC-6 as a dual Topoisomerase-IIα and Akt pathway inhibitor, and evaluation of its anti- melanoma activity Deepkamal N. Karelia 1 , Ugir Hossain Sk 2 , Parvesh Singh 3 , A. S. Prakasha Gowda 4 , Manoj K. Pandey 1,5 , Srinivasa R. Ramisetti 1 , Shantu Amin 1 , and Arun K. Sharma 1,* 1 Department of Pharmacology; Penn State Cancer Institute, CH72; 4 Department of Biochemistry and Molecular Biology, Penn State College of Medicine, 500 University Drive, Hershey, PA 17033, USA. 2 CSIR-Institute of Himalayan Bioresource Technology, Palampur, HP, India 3 School of Chemistry and Physics, University of Kwa-Zulu Natal (UKZN), Westville campus, Durban 4000, South Africa 5 Department of Biomedical Sciences, Cooper Medical School of Rowan University, 401 S Broadway, Camden, NJ 08103 (current address) S. No. Description Page No. 1 NMR spectral data for compounds 3a, 3b, 3c & 3d S2-S9 S1
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Page 1: ars.els-cdn.com · Web viewManoj K. Pandey 1,5, Srinivasa R. Ramisetti 1, Shantu Amin 1, and Arun K. Sharma 1, * 1Department of Pharmacology; Penn State Cancer Institute, CH72; 4Department

Supplementary Material

Design, synthesis, and identification of a novel napthalamide-isoselenocyanate compound NISC-6 as a dual Topoisomerase-IIα and Akt pathway inhibitor, and evaluation of its anti-melanoma activityDeepkamal N. Karelia1, Ugir Hossain Sk2, Parvesh Singh3, A. S. Prakasha Gowda4, Manoj K. Pandey1,5, Srinivasa R. Ramisetti1, Shantu Amin1, and Arun K. Sharma1,*

1Department of Pharmacology; Penn State Cancer Institute, CH72; 4Department of Biochemistry and Molecular Biology, Penn State College of Medicine, 500 University Drive, Hershey, PA 17033, USA.

2CSIR-Institute of Himalayan Bioresource Technology, Palampur, HP, India3School of Chemistry and Physics, University of Kwa-Zulu Natal (UKZN), Westville campus, Durban 4000, South Africa5Department of Biomedical Sciences, Cooper Medical School of Rowan University, 401 S Broadway, Camden, NJ 08103 (current address)

S. No. Description Page No.

1 NMR spectral data for compounds 3a, 3b, 3c & 3d

S2-S9

2 NMR spectral data for compounds 4a, 4b, 4c, 4d, 7a & 7b

S10-S21

3 Figure S1: (a) Overlay of the poses of co-crystallized ligand (etoposide) present docking simualtion for Akt1. (b) Overlay of the poses of co-crystallized ligand (EVP1) and present docking simulation for topo-II.

S22-S22

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Page 2: ars.els-cdn.com · Web viewManoj K. Pandey 1,5, Srinivasa R. Ramisetti 1, Shantu Amin 1, and Arun K. Sharma 1, * 1Department of Pharmacology; Penn State Cancer Institute, CH72; 4Department

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Page 3: ars.els-cdn.com · Web viewManoj K. Pandey 1,5, Srinivasa R. Ramisetti 1, Shantu Amin 1, and Arun K. Sharma 1, * 1Department of Pharmacology; Penn State Cancer Institute, CH72; 4Department

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Page 4: ars.els-cdn.com · Web viewManoj K. Pandey 1,5, Srinivasa R. Ramisetti 1, Shantu Amin 1, and Arun K. Sharma 1, * 1Department of Pharmacology; Penn State Cancer Institute, CH72; 4Department

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Page 5: ars.els-cdn.com · Web viewManoj K. Pandey 1,5, Srinivasa R. Ramisetti 1, Shantu Amin 1, and Arun K. Sharma 1, * 1Department of Pharmacology; Penn State Cancer Institute, CH72; 4Department

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Page 6: ars.els-cdn.com · Web viewManoj K. Pandey 1,5, Srinivasa R. Ramisetti 1, Shantu Amin 1, and Arun K. Sharma 1, * 1Department of Pharmacology; Penn State Cancer Institute, CH72; 4Department

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Page 7: ars.els-cdn.com · Web viewManoj K. Pandey 1,5, Srinivasa R. Ramisetti 1, Shantu Amin 1, and Arun K. Sharma 1, * 1Department of Pharmacology; Penn State Cancer Institute, CH72; 4Department

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Page 8: ars.els-cdn.com · Web viewManoj K. Pandey 1,5, Srinivasa R. Ramisetti 1, Shantu Amin 1, and Arun K. Sharma 1, * 1Department of Pharmacology; Penn State Cancer Institute, CH72; 4Department

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Page 9: ars.els-cdn.com · Web viewManoj K. Pandey 1,5, Srinivasa R. Ramisetti 1, Shantu Amin 1, and Arun K. Sharma 1, * 1Department of Pharmacology; Penn State Cancer Institute, CH72; 4Department

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Page 10: ars.els-cdn.com · Web viewManoj K. Pandey 1,5, Srinivasa R. Ramisetti 1, Shantu Amin 1, and Arun K. Sharma 1, * 1Department of Pharmacology; Penn State Cancer Institute, CH72; 4Department

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Page 11: ars.els-cdn.com · Web viewManoj K. Pandey 1,5, Srinivasa R. Ramisetti 1, Shantu Amin 1, and Arun K. Sharma 1, * 1Department of Pharmacology; Penn State Cancer Institute, CH72; 4Department

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Page 12: ars.els-cdn.com · Web viewManoj K. Pandey 1,5, Srinivasa R. Ramisetti 1, Shantu Amin 1, and Arun K. Sharma 1, * 1Department of Pharmacology; Penn State Cancer Institute, CH72; 4Department

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Page 13: ars.els-cdn.com · Web viewManoj K. Pandey 1,5, Srinivasa R. Ramisetti 1, Shantu Amin 1, and Arun K. Sharma 1, * 1Department of Pharmacology; Penn State Cancer Institute, CH72; 4Department

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Page 14: ars.els-cdn.com · Web viewManoj K. Pandey 1,5, Srinivasa R. Ramisetti 1, Shantu Amin 1, and Arun K. Sharma 1, * 1Department of Pharmacology; Penn State Cancer Institute, CH72; 4Department

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Page 15: ars.els-cdn.com · Web viewManoj K. Pandey 1,5, Srinivasa R. Ramisetti 1, Shantu Amin 1, and Arun K. Sharma 1, * 1Department of Pharmacology; Penn State Cancer Institute, CH72; 4Department

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Page 16: ars.els-cdn.com · Web viewManoj K. Pandey 1,5, Srinivasa R. Ramisetti 1, Shantu Amin 1, and Arun K. Sharma 1, * 1Department of Pharmacology; Penn State Cancer Institute, CH72; 4Department

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Page 17: ars.els-cdn.com · Web viewManoj K. Pandey 1,5, Srinivasa R. Ramisetti 1, Shantu Amin 1, and Arun K. Sharma 1, * 1Department of Pharmacology; Penn State Cancer Institute, CH72; 4Department

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Page 18: ars.els-cdn.com · Web viewManoj K. Pandey 1,5, Srinivasa R. Ramisetti 1, Shantu Amin 1, and Arun K. Sharma 1, * 1Department of Pharmacology; Penn State Cancer Institute, CH72; 4Department

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Page 19: ars.els-cdn.com · Web viewManoj K. Pandey 1,5, Srinivasa R. Ramisetti 1, Shantu Amin 1, and Arun K. Sharma 1, * 1Department of Pharmacology; Penn State Cancer Institute, CH72; 4Department

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Page 20: ars.els-cdn.com · Web viewManoj K. Pandey 1,5, Srinivasa R. Ramisetti 1, Shantu Amin 1, and Arun K. Sharma 1, * 1Department of Pharmacology; Penn State Cancer Institute, CH72; 4Department

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Page 21: ars.els-cdn.com · Web viewManoj K. Pandey 1,5, Srinivasa R. Ramisetti 1, Shantu Amin 1, and Arun K. Sharma 1, * 1Department of Pharmacology; Penn State Cancer Institute, CH72; 4Department

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Page 22: ars.els-cdn.com · Web viewManoj K. Pandey 1,5, Srinivasa R. Ramisetti 1, Shantu Amin 1, and Arun K. Sharma 1, * 1Department of Pharmacology; Penn State Cancer Institute, CH72; 4Department

(a) (b)

Figure S1: (a) Overlay of the poses of co-crystallized ligand (etoposide) obtained from the crystal structure (in red) and present docking simualtion (in blue) for Akt1. (b) Overlay of the poses of co-crystallized ligand (EVP1) obtained from the crystal structure (in red) and present docking simulation (in blue) for topo-II.

S22


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