1. Docking and ADME/T analysis of silibinin as a potential inhibitor of EGFR kinase for ovarian cancer therapy
- Author
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Raju Dash, S. M. Zahid Hosen, Md. Razibul Habib, Abul Hasanat, Shanker Kumar Sarker, Mohammad Shah Hafez Kabir, Nishan Chakrabarty, and Tanvir Ahmad Chowdhury
- Subjects
0301 basic medicine ,Drug ,biology ,Kinase ,media_common.quotation_subject ,Medicine (miscellaneous) ,Silibinin ,Pharmacology ,medicine.disease ,03 medical and health sciences ,chemistry.chemical_compound ,030104 developmental biology ,chemistry ,Pharmacokinetics ,Docking (molecular) ,medicine ,biology.protein ,Pharmacology (medical) ,Epidermal growth factor receptor ,General Pharmacology, Toxicology and Pharmaceutics ,Receptor ,Ovarian cancer ,media_common - Abstract
Epidermal Growth Factor Receptor (EGFR) is mostly deregulated and over expressed in ovarian cancer, which is directly linked with STAT3 activation that leads to the accumulation of anti-apoptotoc events and thus, platinum drug resistance occurs. Regarding this, increasing of platinum drug sensitivity by targeting EGFR receptor along with platinum drugs is one of the major strategies in ovarian cancer treatment. In this context, using molecular simulation studies, the present study described the structural and functional properties of silibinin as a potential inhibitor of EGFR tyrosine kinase, and also its metabolic profile had been investigated by SOM prognosis. According to the results, silibinin have shown the significant binding energy by interacting with important residues in the active site. Again, it also processed medium absorption profile with no Fe accessibility. Furthermore, the study is also useful for further clinical based studies and also for the validation of toxicological and pharmacokinetic study.
- Published
- 2016