Synthesis, X-Ray Structure, Hirshfeld Surface Analysis, DFT Calculations, and Molecular Docking Studies of Nickel(II) Complex with Thiosemicarbazone Derivative

Author:

Osman Uwaisulqarni M.12ORCID,Silvarajoo Sharmili1,Noor Hassim Muhamad Fairus3ORCID,Arshad Suhana4ORCID,Anizaim Ainizatul Husna4,Abdul Razak Fazira Ilyana5ORCID

Affiliation:

1. Faculty of Science and Marine Environment, Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia

2. Advanced Nano Materials Research Group (ANOMA), Ionic State Analysis (ISA) Laboratory, Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia

3. Biological Security and Sustainability (BIOSES) Research Group, Faculty of Science and Marine Environment, Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia

4. X-Ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Pulau Pinang, Malaysia

5. Faculty of Science, Universiti Teknologi Malaysia, 81310 Skudai, Johor Bahru, Malaysia

Abstract

This article presents both experimental and computational study of a new Ni(II) complex, namely, bis{2-(2-trifluoromethylbenzylidene)hydrazine-1-carbothioamido-κ2N2, S}nickel(II) (abbreviate as NiL2). The complex was synthesized and well characterized using various spectroscopic methods. The single X-ray crystallographic study revealed a distorted square planar geometry around Ni(II) metal ion centre in which the angles deviated from ideal 90° with a maximum value of 6.57° occupied by nitrogen and sulphur donor atoms. The theoretical bond lengths and angles for the NiL2 complex were obtained by using the B3LYP level of density function theory (DFT) with LANL2DZ/6-311G (d, p) basis sets. These results showed very good agreement with the experimental X-ray values. The electrophilicity index (ω = 50.233 eV) shows that the NiL2 complex is a very strong electrophile. In addition, strong F⋯H/H⋯F interactions with 28.5% of the total Hirshfeld surface analyses in NiL2 were obtained indicating that the complex could bind with protein effectively. Furthermore, the new NiL2 complex was docked with plasma retinol-binding protein 4 (RBP4) (PDB id: 5NU7), which implied that the NiL2 complex bound to Tyrosine 133 and Aspartate 102 amino acids via N-H intermolecular hydrogen bonds.

Funder

Ministry of Higher Education, Malaysia

Publisher

Hindawi Limited

Subject

Inorganic Chemistry,Organic Chemistry,Biochemistry

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