Hagar, F., Abbas, S., Sayed, A., Abdelhamid, D., Osman, M. (2023). New Oxadiazole/ Benzimidazole Hybrids: Design, Synthesis, and Molecular Docking Studies.. Journal of Advanced Biomedical and Pharmaceutical Sciences, 6(2), 97-106. doi: 10.21608/jabps.2023.190430.1179
Fatma Hagar; Samar H Abbas; Ahmed M Sayed; Dalia Abdelhamid; Mohamed Osman. "New Oxadiazole/ Benzimidazole Hybrids: Design, Synthesis, and Molecular Docking Studies.". Journal of Advanced Biomedical and Pharmaceutical Sciences, 6, 2, 2023, 97-106. doi: 10.21608/jabps.2023.190430.1179
Hagar, F., Abbas, S., Sayed, A., Abdelhamid, D., Osman, M. (2023). 'New Oxadiazole/ Benzimidazole Hybrids: Design, Synthesis, and Molecular Docking Studies.', Journal of Advanced Biomedical and Pharmaceutical Sciences, 6(2), pp. 97-106. doi: 10.21608/jabps.2023.190430.1179
Hagar, F., Abbas, S., Sayed, A., Abdelhamid, D., Osman, M. New Oxadiazole/ Benzimidazole Hybrids: Design, Synthesis, and Molecular Docking Studies.. Journal of Advanced Biomedical and Pharmaceutical Sciences, 2023; 6(2): 97-106. doi: 10.21608/jabps.2023.190430.1179
New Oxadiazole/ Benzimidazole Hybrids: Design, Synthesis, and Molecular Docking Studies.
1Department of Medicinal Chemistry, Faculty of Pharmacy, Minia University, 61519-Minia, Egypt.
2Department of Medicinal Chemistry, Faculty of Pharmacy, Minia University, 61519-Minia, Egypt
3Pharmacognosy Department, School of Pharmacy, Nahda University, Beni-Suef, Egypt.
4Medicinal Chemistry Department, Faculty of Pharmacy, Minia University.
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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