Crystal structure, bioactivity and in silico binding simulations of NiII and ZnII Thiosemicarbazone complexes

Ni^II (1) and Zn^II (2) complexes of thiosemicarbazones were synthesized and characterized using elemental analysis, FT-IR spectroscopy, mass spectrometry and X-ray crystallography. Both the complexes crystalized in monoclinic crystal system with space group P1 21/n 1 (1) and I 2/a (2). The geometries confirmed from X-ray structure for 1 and 2 are square planar and distorted tetrahedral respectively. The ADME predictions indicate that the designed molecules are good for oral intake as the overall log P is around 2 and less than 5 with predicted intestinal absorption of >80 % except complex 1. Highest docking score of −8.5 Kcal/mol obtained for complex 2 through in silico docking studies, which was evaluated in colorectal cancer as EGFR inhibitor gave indication of possibility of high anti-cancer activity of this molecule against HCT 116 cell line. Complex 2 has shown good in-vitro anticancer activity (IC₅₀ = 2.46 ± 0.07) against HCT 116 cell line and antitubercular activity (MIC = 1.6 μg/mL) against Mycobacterium tuberculosis H37RV strain as predicted by docking studies.