In the present work, biologically important esters, hydrazides, thiocarbamates, 1,2,4-triazole-3-thiones and Schiff bases have been prepared and characterized by FT-IR, 1H and 13C NMR spectroscopy and SXRD analysis. The prepared derivatives were evaluated for their inhibitory potential against carbonic anhydrase II. Furthermore, to check the cytotoxicity, these derivatives were tested against human breast adenocarcinoma. The experimental results were validated by molecular docking and dynamic simulations of the potent compounds in the active pockets of enzymes. Important binding relations of potent compounds with the important residues in the dynamic sites of the carbonic anhydrase enzyme were disclosed. Moreover, the supramolecular assembly of the 4bs2 compound was analyzed by density functional theory (DFT) calculations. These studies rendered a more clear understanding for the demonstration of novel molecular mechanisms involved in the CA II inhibition by the synthesized compound. The single crystal data for the compounds 2d, 2bs1 and 2bs2 showed that they did not have any π-π or C-H…π interactions while the compound 4bs2 has C-H... π and C-Cl... π interactions that play a vital role. In another study, different types of coordination polymers containing two-dimensional isostructural monometallic structures, metal hexacyanometalates and metal pentacyanometalates were synthesized and characterized. A novel synthetic method to improve the surface concentration of cyanide-based systems involving a pentacyanoferrate containing polymer as a precursor has been adopted. Given the improvement of electrocatalytic activity obtained with the aforementioned system, herein, electrocatalytic activities of a new series of cobalt pentacyanoferrate, Co3[Fe(CN)5L]2, L = pyridine (py), 4-pyridinecarbonitrile (4PC), imidazole (imid), hexamethylenetetramine (HMT),) have been studied in detail to explore the consequence of a N-donor ligand to the structure and, thus, to the electrocatalytic performance. Chronoamperometry studies showed that the said systems exhibit a catalytic current density of 1 mA.cm-2 at overpotentials (η) ranging between 470 – 525 mV, which is lower than that of the previously studied cobalt hexacyanoferrates. Detailed electrochemical analysis including long-term electrolysis has been presented in the current study to evaluate the performances of the catalysts.