Schiff base-based metal complexes have received a lot of attention due to their biological activities. Numerous derivatives of the Schiff bases have been created and used to create protein and enzyme imitators.

Investigations into the structure can help us to understand the coordination characteristics of Schiff bases acting as ligands. The use of Schiff base ligands in inorganic chemistry has been the subject of substantial study throughout the past thirty years. This has led to reports that several of these species make for excellent reagents in biological, pharmacological, therapeutic, and analytical applications. We describe here the synthesis and molecular structure of the above-mentioned chemical as part of an inquiry into their crystal structures that will help shed light on the coordination characteristics of Schiff bases acting as ligands.

Nuclear hormone receptors such as the Oestrogen Receptor (ER) bind to DNA and regulate a number of gene-related processes. Antiestrogens, or ER (Estrogen Receptor) blockers, stop the growth of tumors. Numerous antiestrogens, such as bazedoxifene, clomifene, cyclofenil, epimestrol, lasofoxifene, ormeloxifene, raloxifene, tamoxifen, and toremifene, have been developed as medications to block the estrogen signal. A potential first step in the creation of cutting-edge and strong anticancer drugs with significant cytotoxic activity against breast and ovarian cancer is represented by symmetrical azine derivatives. Density Functional Theory (DFT) computations and spectroscopic investigations are essential to determine the structural link between the groups that affect biological features. In the present study, we report the synthesis and molecular structure of a (Naphthalen-6-yl) Methylene) Semi carbazide (NMS). It is a Schiff base derivative and its schematic diagram is shown in Figure.

The border orbital gap can be used to explain more clearly the chemical reactivity and kinetic stability of a molecule. An electron donor is present in the HOMO molecular orbital, which has the highest density of occupants, while an electron acceptor is present in the LUMO, which has the lowest density of occupants. The base set B3LYP was used in the calculations. The HOMO-LUMO gap of 0.0319 eV and the characteristics of the molecule indicate that it is soft, reactive, and polarizable displaying the findings of the compound NMS FMO Analysis.

The Schiff’s base NMS was synthesized and thoroughly characterized using FT-IR, UV, and NMR with all of the results supporting the predicted structures. According to the docking tests, the active compound has the lowest binding energy with -6.88. Furthermore, the compounds had favorable pharmacokinetic qualities and adhered to Lipinski's rule of five. 6-311(d,p) was also used to optimize the geometrical properties of the compounds. The stability, intermolecular charge transfers, and donor-acceptor interactions in the synthesized molecule are clearly supported by DFT. The nucleophilic and electrophilic areas of the molecular surface were investigated using Mulliken atomic charges.

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Peter James
Journal Coordinator