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Table 4 Docking data of both the PPEHCDT and its cis-Ni(PPEHCDT)2

From: Synthesis, physicochemical, XRD/HSA-interactions, heteromeric [CH···Cl/CH···πPh] synthon, DFT, thermal and 1BNA-DNA molecular coupling of cis-Ni(S, N)2 complex using hydrazine carbodithioate schiff base

No.

B.E (kcal/mol)

Ligand Efficiency

I. C, µM T = 298. 15 K

Hb of residues and ligands with bond length (Å)

PPEHDC

-8.84

-0.47

9.78

DNA: B:DC23:O4….H (1.985)

DNA: A:DG4:H22….S (2.323)

cis-Ni(PPEHDC)2

-6.34

-0.11

1.35

DNA: B:DA18:H62….S (2.234)

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BMC Chemistry

ISSN: 2661-801X

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