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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: avsar t. 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.
Integration of multi-scale molecular modeling approaches with experiments for the in silico guided design and discovery of novel hERG-Neutral antihypertensive oxazalone and imidazolone derivatives and analysis of their potential restrictive effects on cell proliferation.
Durdagi S, Aksoydan B, Erol I, Kantarcioglu I, Ergun Y, Bulut G, Acar M, Avsar T, Liapakis G, Karageorgos V, Salmas RE, Sergi B, Alkhatib S, Turan G, Yigit BN, Cantasir K, Kurt B, Kilic T. Durdagi S, et al. Among authors: avsar t. Eur J Med Chem. 2018 Feb 10;145:273-290. doi: 10.1016/j.ejmech.2017.12.021. Epub 2017 Dec 11. Eur J Med Chem. 2018. PMID: 29329002
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: avsar t. 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: avsar t. 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.
45 results