Design, Synthesis and Assessment of In Silico Pharmacokinetic and Toxicological Profile of Novel 5-Substituted Phenyl 1, 3, 4-Oxadiazole Scaffolds

Oxadiazole is a versatile heterocyclic nucleus which attracted a wide attention of the medicinal chemists in search for new therapeutic molecules.Out of its possible isomers 1, 3, 4-oxadiazole was widely exploited for various applications as medicinal agents.The literature survey revealed that 1, 3, 4-oxadiazoles were reported to possess a wide range of pharmacological activities.The main aim and objective of the present research work was designed and synthesis of some novel 5-substituted phenyl 1, 3, 4-oxadiazole scaffolds and assessment of pharmacokinetics profile (ADMET).ADMET studies on the synthesized compounds (AB1-AB8) provided valuable insights into their safety and efficacy profiles.Compounds AB1, AB2, AB3, and AB4 were found to be free from AMES toxicity, suggesting a low risk of mutagenicity.Conversely, AB6, AB7, and AB8 were identified as AMES toxic, indicating potential mutagenic effects.Importantly, no skin sensitization was observed across any of the compounds, reducing concerns about allergic reactions from topical application.Despite the absence of skin sensitization, all synthesized compounds displayed minor toxicities.Hepatotoxicity was noted, pointing to possible liver-related adverse effects.Additionally, T-pyriformis and minnow toxicity were observed, suggesting potential environmental impacts and harm to aquatic organisms and protozoa.The compounds generally exhibited favorable absorption, distribution, metabolism, and excretion (ADME) profiles, which are crucial for their efficacy and safety.These properties ensure that the compounds are effectively absorbed into the bloodstream, distributed throughout the body, metabolized, and excreted.