Structural reactions, green chemistry solvents, topology surface, electronic and biological studies of 4-(dihydroxymethyl) pyridine-2-carbonitrile – Anti-tuberculosis activity

Abstract

Spectroscopic properties of 4-(dihydroxymethyl) pyridine-2-carbonitrile have been theoretically scrutinized using DFT technique utilizing B3LYP approach along with 6–311G++(d,p) basis set. Electronic-stability, electronic transitions, and distribution of charge within the molecule were analyzed using FMO and NBO analyses, which involve π*(C13–C14) to π*(C10–C15) transition, with a maximum stabilization energy of 212.33 kcal/mol, which ascertain the molecule's stability. Vibrational assignments for FT-IR and FT-Raman spectrum have been conducted using PED for identifying functional groups. Topological analyses such as ELF, LOL, and RDG provided a comprehensive understanding of the distribution of charged particles across each element within molecule, enabling the identification of electrophilic and nucleophilic sites. DMPC adheres to Lipinski's rule of five, indicating suitability for oral administration similar to other drugs. Investigations using molecular docking were performed to analyze the biological asset of the compound. Protein 6UCR demonstrated superior binding potency with a minimum binding-energy reaching −8.5 kcal/mol, revealing its potential treatment for tuberculosis.