| Molecular docking evaluations of sorafenib-based bis-urea derivatives |
| کد مقاله : 1341-ICOC |
| نویسندگان |
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ساجده شجاع *1، مریم منظری توکلی2، الهام قلی بگلو2 1Department of Chemical Technologies, Iranian Research Organization for Science and Technology (IROST), PO Box 33535111, Tehran, Iran. 2Department of Chemical Technologies, Iranian Research Organization for Science and Technology (IROST), Tehran, Iran |
| چکیده مقاله |
| Urea-based scaffolds biological relevance is largely attributed to the presence of NH functional groups, which play a pivotal role in forming hydrogen bonds with amino acids within target proteins, thereby influencing binding affinity and specificity [1,2]. Sorafenib is a multikinase inhibitor with a diarylurea scaffold, approved by the FDA for the treatment of advanced hepatocellular carcinoma. In the present investigation, seven bis-urea derivatives previously synthesized from the sorafenib framework [3] were systematically evaluated for their biological potential. Molecular docking studies of the compounds in complex with selected target receptors revealed that several of the designed complexes exhibited enhanced binding affinities, improved interaction energies, and optimized hydrogen-bonding networks compared to sorafenib. The docking analyses, was performed using AutoDock 4.2.6. and were done regarding active sites of six candidate proteins with sorafenib and its derivatives incorporating additional modifications (1a-g). |
| کلیدواژه ها |
| Sorafenib, bis-Urea, Molecular Docking, Pharmacokinetic |
| وضعیت: پذیرفته شده |