Pharmacophore modeling and virtual screening for CYP11B1, CYP11B2, CYP17, CYP19, 11β-HSD, 17β-HSD, and 5α-reductase.
PUBLICATIONS:
Papers
3) Potential Antiosteoporotic Natural Product Lead Compounds That Inhibit 17β-Hydroxysteroid Dehydrogenase Type 2. Vuorinen, A; Engeli, RT; Leugger, S;, Bachmann, F; Akram, M; Atanasov, AG; Waltenberger, B; Temml, V; Stuppner, H; Krenn, L; Ateba, SB; Njamen, D; Davis, RA; Odermatt, A; Schuster, D. J. Nat. Prod. 2017 Mar 20; doi: 10.1021/acs.jnatprod.6b00950
2) Inhibition of 11β-hydroxysteroid dehydrogenase 2 by the fungicides itraconazole and posaconazole. Beck, KR.; Bächler, M.; Vuorinen, A.; Wagner, S.; Akram, M.; Griesser, U.; Temml, V.; Klusonova, P.;Yamaguchi, H.; Schuster, D.; Odermatt, A. Biochem. Pharmacol. 2017; doi: 10.1016/j.bcp.2017.01.010
1) Pharmacophore models and pharmacophore-based virtual screening: Concepts and applications exemplified on hydrosysteroid dehydrogenases. Kaserer, T.; Beck, K.R.; Akram, M.; Odermatt, A.; Schuster, D. Molecules,2015,20 (12), 22799-22832, doi: 10.3390/molecules201219880
Book sections
1) Pharmacophore models and pharmacophore-based virtual screening. Akram, M.; Kaserer, T.; Schuster, D. in In Silico Drug Discovery and Design: Theory, Methods, Challenges and Applications (Ed. C. Cavasotto), CRC Press, Boca Raton (FL), USA, 2015, pp 123-153
Posters
9) Three dimensional pharmacophore modeling and model validation of human CYP11B1 and CYP11B2 inhibition, potential targets for trating Cushing's syndrome and congestive heart failure. M. Akram, W. Waratchareeyakul, T. Kaserer, J. Haupenthal, R.W. Hartmann, D. Schuster, PHARMA 2030 – CURRENT AND FUTURE CHALLENGES, University of Innsbruck, Austria | 20 – 22 April 2017, A Joint Meeting of the Austrian Pharmaceutical Society (ÖPhG) and the Swiss Academy of Pharmaceutical Sciences (SAPhS).
8) Docking of azole fungicides into human 11β-HSD1, 11β-HSD2 and murine 11β-HSD2. S. Wagner, K. R. Beck, M. Bächler, A. Vuorinen, M. Akram, U. Griesser, V. Temml, P. Klusonova, H. Yamaguchi, A. Odermatt, D. Schuster. PHARMA 2030 – CURRENT AND FUTURE CHALLENGES, University of Innsbruck, Austria | 20 – 22 April 2017, A Joint Meeting of the Austrian Pharmaceutical Society (ÖPhG) and the Swiss Academy of Pharmaceutical Sciences (SAPhS).
7) Pharmacophore model-based identification of environmental chemicals inhibiting hydroxysteroid dehydrogenases. Schuster, D; Vuorinen, A; Engeli, R; Akram, M; Beck, K; Kaserer,T; Odermatt, A. 3rd Congress on Steroid Research, Nov 15-18, 2015, Chicago, USA.
6) Natural products as a rich source for potential anti-osteoporotic lead agents inhibiting 17β-hydroxysteroid dehydrogenase type 2. Vuorinen, A.; Engeli, R.T.; Leugger, S.; Bachmann, F.; Akram, M.; Atanasov, A.G.; Waltenberger, B.; Temml, V.; Stuppner, H.; Krenn, L.; Ateba, S.B.; Njamen, D.; Davis, R.; Odermatt, A.; Schuster, D. Swiss Society of Pharmacology and Toxicology Spring Meeting, Apr 21, 2016, Bern, Switzerland
5) Pharmacophore Modeling and virtual screening to discover cytochrome P450 17 inhibitors among environmental chemicals. Akram, M.; Schuster, D. 29th Molecular Modeling Workshop, Mar 9-11, 2015, Erlangen, Germany
4) Molecular modeling of cytochrome P450 17 inhibitors for predicting the toxic effects of environmental chemicals. Akram, M.; Schuster, D. MCBO Science Day & 7th Lifescience Day, Feb 27, 2015, Innsbruck, Austria
3) Discovery of butein as a natural 17β-hydroxysteroid dehydrogenase type 2 inhibitor by ligand-based pharmacophore modeling. Akram, M.; Vuorinen, A.; Bachmann, F.; Meyer, A.; Odermatt, A.; Schuster, D. International Symposium: Natural Products and Drug Discovery - Future Perspectives, Nov 13-14, 2014, Vienna, Austria
2) Hydroxysteroid dehydrogenase inhibitors as potential endocrine disrupting agents. Akram, M.; Vuorinen, A.; Schuster, D. 6th Lifescience_Meeting, Sep 24-25, 2014, Innsbruck, Austria
1) Molecular modeling of 11β-hydroxysteroid dehydrogenase type 2 inhibition, glucocorticoid antagonism, and mineralcorticoid agonism for predicting chronic toxic effects of phytochemicals. Akram, M.; Vuorinen, A.; Rollinger, J.M.; Schuster, D. 28th Molecular Modeling Workshop, Mar 17-19, 2014, Erlangen, Germany
Short Talks
2) The anti-fungal epoxiconazole inhibits CYP P450 11B1 and CYP P450 11B2: Virtual screening as a tool to find potential endocrine disruptors. Akram, M.; Patt, M.; Kaserer, T.; Temml, V.; Watchareeyakul, W.; Haupenthal, J.; Hartmann, R.W.; Odermatt, A.; Schuster, D.Life Science PhD Meeting Innsbruck 2017, 18.-19.4.2017, Innsbruck, Austria
2) Pharmacophore-based virtual screening for identification of novel inhibitors of CYP17. M. Akram, D. Schuster. 6th CMBI annual Meeting, Mar 03-04, 2016, Innsbruck, Austria.
PhD Thesis
Molecular modeling of targets within steroidogenic pathway for predicting the toxic effects of environmental chemicals
Master thesis
2) Effects of Benzo(a)pyrene on Human Breast Cancer Cell Lines (University of Eastern Finland, Kuopio Campus)
1) Docking Approach and Study of Some Docking Parameters with MOE (University of Eastern Finland, Joensuu Campus)
