This study focuses on selected potent N-heterocycle scaffolds including Oxazolone, Oxazole, and Oxadiazole. Numerous studies have examined their biological activity against cancer, infectious diseases, and importantly inflammation. Thus, efforts have been done to computationally predict and investigate the drug-likeness properties for these reported N-heterocycle derivatives. In this study, 19 articles have been reviewed for an anticancer, antimicrobial, anti-inflammatory activity for N-heterocycle compounds. The most potent compounds were examined for their pharmacokinetic properties and the drug-likeness properties using the SwissADME web server. Moreover, a target prediction was performed using the Molinspiration webserver to predict possible biological targets. A total of 30 compounds were selected for their potent biological activity that was determined by IC50, MIC, and edema inhibition for cancer, infection, and inflammation, respectively. Our computational predictions showed that all compounds have the recommended molecular weight except for C5, C6, and I5. Furthermore, C2, C3, C8, M1, M2, M4, I1, and I4 compounds are expected to have BBB permeability suggesting a central nervous activity. Additionally, most of the compounds showed acceptable GI absorption. Target prediction studies suggested that compounds could modulate their biological responses via channel modulators, and receptors with different degrees. The selected N- heterocycle derivatives possess promising medicinal properties that could be utilized for future drug discovery.
Key words: Oxazolone, oxazole, oxadiazole, benzoxazole, pharmacokinetics, target prediction.
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