New Oxadiazole/ Benzimidazole Hybrids: Design, Synthesis, and Molecular Docking Studies.

Hagar, Fatma; Abbas, Samar H; Sayed, Ahmed M; Abdelhamid, Dalia; Osman, Mohamed

doi:10.21608/jabps.2023.190430.1179

New Oxadiazole/ Benzimidazole Hybrids: Design, Synthesis, and Molecular Docking Studies.

Document Type : Original Article

Authors

¹ Department of Medicinal Chemistry, Faculty of Pharmacy, Minia University, 61519-Minia, Egypt.

² Department of Medicinal Chemistry, Faculty of Pharmacy, Minia University, 61519-Minia, Egypt

³ Pharmacognosy Department, School of Pharmacy, Nahda University, Beni-Suef, Egypt.

⁴ Medicinal Chemistry Department, Faculty of Pharmacy, Minia University.

10.21608/jabps.2023.190430.1179

Abstract

FFive new oxadiazole/benzimidazole hybrids were designed and synthesized as EGFR inhibitors. The structure of the new compounds was confirmed with 1H NMR and 13C NMR as well as elemental analyses. Molecular docking studies were done to investigate their binding mode in ATP binding site of EGFR. The synthesized hybrids exhibited good binding in EGFR binding site. The thiol tautomers got better docking scores than thione ones. The docking scores of hybrids ranged from -7.4 kcal/mol to -8.7 kcal/mol which were comparable to that of the co-crystalized ligand Erlotinib (score = -9.7 kcal/mol). In silico physicochemical and pharmacokinetic properties prediction of them indicated that they have drug like properties.

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