Spectroscopic Identifications, Molecular Docking, Neuronal Growth and Enzyme Inhibitory Activities of Steroidal Nitro Olefin: Quantum Chemical Study

Abstract

FT‐IR, NMR and ultraviolet spectroscopy by means of DFT / B3LYP‐6‐311G(d, p), molecular docking and biological activity of 6‐nitrocolest‐5‐en‐3‐beta‐yl acetate (steroid nitro‐olefin) was reported in this article. The optimized molecular geometric structure and its associated parameters including vibrational frequencies, carbon and 1H NMR data of the title compound in ground electronic state was obtained at DFT approach applying B3LYP/6‐311G(d,p). The ultraviolet absorbance data is obtained at TDB3LYP/6‐311G(d,p) basis set. The present computational data are found in reasonable agreement with the experimental results. Simulated electronic and NMR (1H and 13C) spectra have been reported in solution phase. Parameters like thermodynamic quantities, dipole moment, FMO energies, MEP and global reactivity descriptors of steroid nitro olefin were determined at same level of theory. The neuromodulatory effect of the compound on central nervous system development of rat embryonic hippocampal neurons has been studied. Based on the outcome; compound demonstrated suppression activity despite the promotion of neuronal cytoarchitecture leading to a negative effect on hippocampal neurons. The nature of the compound found to be toxic to the cells. Besides, steroid compound is also used to perform inhibitory activity against acetylcholinesterase (AChE) compared to the reference drug i. e. Galanthamine. The molecular docking of the synthesized compound is carried out with the structure of the acetylcholinesterase (PDB: 1DX6) protein to check the mode of interactions.

Computational Studies for Development of Triazole‐Pyrimidines as Inhibitor of α‐Tubulin Receptor

“…The molecular docking technique is widely used for binding analysis; [17] it corroborates biological activity by studying the non‐covalent interactions between ligands and receptors, which are critical in biochemistry. These interactions allow either an impassable or activation of the enzyme, depending on the nature of the compound in question.…”

Transition metal complexes produced from dipicolinic acid: synthesis, structural characterization, and anti-microbial investigations

“…Pyridine-2,6-dicarboxylic acid has been proven to have a broad range of biological uses in medicine and pharmaceuticals, as well as a significant function in coordination chemistry and catalysis [1][2][3]. Pyridine-2,6-dicarboxylic acid, also known as dipicolinic acid (DPA), acts as a versatile multidentate ligand and forms stable complexes of a limited steric hindrance with various metals ions via two carboxyl oxygen atoms situated at 120 o angle and pyridine ring nitrogen atom, providing interesting topologies and physical properties, such as the photoluminescence, gas adsorption, catalysis, multifunctional materials and nonlinear optics under the appropriate conditions [1][2][3][4][5][6][7][8][9][10][11]. Furthermore, DPA-based complexes act as electron carriers in various biological systems as specific molecular tools in DNA cleavage and NO scavenging [3,12].…”