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The neutralization effect of montelukast on SARS-CoV-2 is shown by multiscale in silico simulations and combined in vitro studies.
Durdagi S, Avsar T, Orhan MD, Serhatli M, Balcioglu BK, Ozturk HU, Kayabolen A, Cetin Y, Aydinlik S, Bagci-Onder T, Tekin S, Demirci H, Guzel M, Akdemir A, Calis S, Oktay L, Tolu I, Butun YE, Erdemoglu E, Olkan A, Tokay N, Işık Ş, Ozcan A, Acar E, Buyukkilic S, Yumak Y. Durdagi S, et al. Among authors: orhan md. Mol Ther. 2022 Feb 2;30(2):963-974. doi: 10.1016/j.ymthe.2021.10.014. Epub 2021 Oct 19. Mol Ther. 2022. PMID: 34678509 Free PMC article.
Hybrid In Silico and TR-FRET-Guided Discovery of Novel BCL-2 Inhibitors.
Sahin K, Orhan MD, Avsar T, Durdagi S. Sahin K, et al. Among authors: orhan md. ACS Pharmacol Transl Sci. 2021 Apr 15;4(3):1111-1123. doi: 10.1021/acsptsci.0c00210. eCollection 2021 Jun 11. ACS Pharmacol Transl Sci. 2021. PMID: 34151203 Free PMC article.
Near-physiological-temperature serial crystallography reveals conformations of SARS-CoV-2 main protease active site for improved drug repurposing.
Durdagi S, Dağ Ç, Dogan B, Yigin M, Avsar T, Buyukdag C, Erol I, Ertem FB, Calis S, Yildirim G, Orhan MD, Guven O, Aksoydan B, Destan E, Sahin K, Besler SO, Oktay L, Shafiei A, Tolu I, Ayan E, Yuksel B, Peksen AB, Gocenler O, Yucel AD, Can O, Ozabrahamyan S, Olkan A, Erdemoglu E, Aksit F, Tanisali G, Yefanov OM, Barty A, Tolstikova A, Ketawala GK, Botha S, Dao EH, Hayes B, Liang M, Seaberg MH, Hunter MS, Batyuk A, Mariani V, Su Z, Poitevin F, Yoon CH, Kupitz C, Sierra RG, Snell EH, DeMirci H. Durdagi S, et al. Among authors: orhan md. Structure. 2021 Dec 2;29(12):1382-1396.e6. doi: 10.1016/j.str.2021.07.007. Epub 2021 Aug 16. Structure. 2021. PMID: 34403647 Free PMC article.