Molecular docking of secondary metabolites in the plants of apocynaceae family to inhibit P-Glycoprotein (Pgp) for cancer treatment
- سال انتشار: 1400
- محل انتشار: کنفرانس بین المللی ژنتیک و ژنومیکس انسانی
- کد COI اختصاصی: CHGGE01_396
- زبان مقاله: انگلیسی
- تعداد مشاهده: 221
نویسندگان
Department of Plant Biotechnology, Faculty of Life sciences and Biotechnology, Shahid Behashti university, Tehran, Iran
Department of Plant Biotechnology, Faculty of Life sciences and Biotechnology, Shahid Behashti university, Tehran, Iran
Department of Cell and Molecular Biology, Faculty of Biological Sciences, Kharazmi University, Tehran, Iran
چکیده
Backgrounds: This study was performed to investigate the anti-cancer properties of thesecondary metabolites of the plants of Apocynaceae family and their abilities to inhibit PGlycoprotein(Pgp) drug resistance through molecular docking.Materials and Methods: The homology modeling of the crystal structure of Pgp (PDBID:۳G۵U) was conducted by using the SWISS-MODEl ExPASy server. Upon drawing theRamachandran plot, we saw that ۹۸.۴% of the residues were in the favored and allowed areas.Flexible docking study on Pgp by using a group of secondary metabolites, whose properties weredemonstrated via the Way۲Drug server, proved to be able to inhibit Pgp. As a result, Pgp wasenergy-minimized by applying UCSF Chimera package. After identifying the active sites, the Msiteand R-site showed to have the highest roles in the interaction between the ligand and protein,while the H-site displayed the least role in this interaction. The greatest roles of residues in theM-site, R-site, and H-site were related to Phe, Ser, Val, Met, and Gln residues, Ser, Phe, and Glnresidues, and Leu, Ser, and Gln residues, respectively. Gln۶۹۱ residue generally played a keyrole in all the interactions.Results: The most effective secondary metabolites in the Apocynaceae family were identified tobe related to Oleandrin, Oleandrigenin, Neriine, Vindoline, Vincristine, Vinblastine, Serpentine,Tabersonine, Tetrahydrosecamine, and Vallesiachtamine plants, which demonstrated the abilityto inhibit Pgp.Conclusion: We found that, secondary metabolites in the Plants of Apocynaceae Familyincrease the chance of treatment after reducing the dose of chemotherapy.کلیدواژه ها
Molecular docking, Multi-drug resistance, P-glycoprotein (Pgp), Anti-cancer, Apocynaceaاطلاعات بیشتر در مورد COI
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