PHARMACOKINETICS AND TOXICITY PROFILING OF NOVEL NITROGEN HETEROCYCLIC SMALL MOLECULES USING DEEP-PK IN SILICO TOOLS

Nitrogen-containing heterocyclic compounds, especially pyridine derivatives, represent a pivotal class of molecules with extensive pharmacological and therapeutic potential. Pyridine, a planar aromatic heterocycle analogous to benzene but substituted with a nitrogen atom, serves as a fundamental scaffold in drug design due to its versatile chemical properties. This report highlights the synthesis, pharmacokinetic evaluation, and antimicrobial efficacy of novel small molecules that incorporate hybrid structures of pyridine, piperidine, benzimidazole, and pyrazole moieties. These hybrids exhibit diverse biological activities including antibacterial, anti-inflammatory, anticancer, and antiviral effects, making them promising candidates for pharmaceutical development. Through computational in silico approaches, the pharmacokinetics and toxicity profiles of these molecules were predicted, focusing on absorption, distribution, metabolism, excretion, and toxicity (ADMET) parameters. The selected compounds demonstrate favorable drug-like properties consistent with Lipinski’s rule of five, including optimal molecular weight, lipophilicity, and hydrogen bonding capacity, predicting good oral bioavailability and membrane permeability. Metabolic pathway predictions indicate probable interactions with key enzymes like CYP isoforms and drug transporters, suggesting paths for further optimization. Toxicity assessments reveal safety in genetic and environmental endpoints but indicate potential risks for liver injury and respiratory effects, highlighting the need for in vivo validation. This study underscores the importance of integrating synthetic chemistry with computational pharmacokinetics to streamline the discovery of bioactive heterocycles. The novel hybrids presented provide a foundation for developing safe, effective therapeutic agents targeting infectious diseases, cancer, and inflammatory disorders.