Abstract:: Benzoxazole compounds have an important and broad range of biological activities. The benzoxazole and its substituted derivatives possess antimicrobial, antitumor, anti-inflammatory, antihistaminic, anti-parasitic, herbicidal, antiallergic, anti-helmintic, anti-tubercular, anticonvulsant, hypoglycaemic, HIV-1 reverse transcriptase inhibitor and insecticidal activities. It has also been shown to have binding affinity to Aβ42 fibrils. Such complex biological uses of benzoxazole compounds have inspired new efforts to find new derivatives with improved biological activity and different applications in the pharmaceutical industry. Outstanding the relevance of this structure, the purpose of this analysis is to highlight aspects published in recent years (2000-2020) on the chemistry and biological activity of benzoxazoles.

Background: Small molecule compounds are docked into receptor binding sites and the binding affinity of the complex is calculated using the structure-based drug design technique. Precise and quick docking processes, as well as the capacity to examine binding geometries and interactions, are required for a full knowledge of the structural principles that influence the strength of a protein/ligand complex. The present work deals with in-silico molecular docking studies of some heterocyclic compounds such as benzoxazole, benzimidazole, imidazole and tetrazole against the EGFR tyrosine kinase receptor. Methodology: Molecular docking studies of some heterocyclic compounds such as benzoxazole, benzimidazole, imidazole and tetrazole against the EGFR tyrosine kinase receptor using Schrodinger LLC (Maestro 9.2) software. Results: Our in silico observations reveal that, all the selected heterocyclic compounds (1-8) show good binding interaction and good docking score against selected target enzyme. Out of eight compounds selected for the study two compounds compound 3 and 7 shows higher glide score. Compound 3 binded to ASP855 with a docking score of −11.20 kcal/mol. Compound 7 binded to ASP855 with a docking score of −11.56kcal/mol. Conclusion: Docking results revealed that compounds (1-8) interact with EGFR kinase receptor active site. Among the compounds, compound 7 has shown the highest glide score of -11.56 kcal/mol.