Influence of Pyridine Entangled Novel Hybrid Quinoxaline Spirane on the Fluorescence and Absorption Spectra of Biomolecules: Molecular Docking, Pharmacokinetic, and In-Vitro Biological Investigations.

Abstract

Spectroanalytical techniques are extensively employed in contemporary research to characterize compounds and assess their biological activity. The β-lactam ring containing twenty novel spiro quinoxaline-pyridine heterocyclic compounds (A - T) were synthesized and characterized using ¹H NMR, ¹³C NMR, FT-IR, and mass spectrometry. The compounds must interact with DNA to adequately assess their potential anticancer action. Thus, their binding affinities with calf-thymus (CT) DNA and bovine serum albumin (BSA) were evaluated using a UV-visible spectrophotometer. The K_b value of compound-DNA and compound-BSA was found in the order of 0.51-2.53 M^- 1 and 0.11-2.03 M^- 1, respectively. Furthermore, a fluorescence quenching study was also carried out using a fluorescence spectrometer to explore DNA/BSA binding, and a partial intercalation type of binding was suggested. MTT assay was performed to evaluate the anticancer activity of the compounds. A docking study of all the compounds was performed with DNA (1 BNA), BSA (4F5S), and topoisomerase II (3QX3) using autodock vina software. SwissADME and admetSAR, two online platforms, were used to assess the pharmacokinetic profile and determine the drug-likeness of the synthesized compounds.