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@article{Nyandoro_Shadrack_Munissi_Mubofu_2018, title={In silico pharmacokinetic and molecular docking studies of n-cinnamoyltetraketide derivatives as inhibitors of cyclooxygenase-2 enzyme}, volume={44}, url={http://www.tjs.udsm.ac.tz/index.php/tjs/article/view/229}, abstractNote={<p><em>Recent phytochemical analysis of Toussaintia orientalis leaves yielded series of novel bioactive N-cinnamoyltetraketide derivatives namely toussaintines A-G (t_1 - t_8) some portraying cytotoxicity against the triple negative aggressive human breast cancer cell line (MDA-MB-231) among other potencies. Despite having broad bioactivity spectrum, their general drug-likeness profiles and mode of action (simulated or actual) targeting any enzyme remains uninvestigated. In silico pharmacokinetic, drug-likeness descriptors and molecular docking of the compounds t_1-t_8 targeting inhibition of cyclooxygenase-2 (COX-2) enzyme were evaluated. The Lipinski Rule of Five heralded the pharmacokinetic properties of the studied metabolites. The studied compounds were docked with COX-2 following already established protocol. ADMET descriptors fell within the recommended range, except for compound t_3 that was predicted to potentially have positive blood brain barrier (BBB+) penetration. Docking studies indicated N-cinnamoyltetraketide derivatives as potential inhibitors of COX-2 enzyme.  Compounds t_3 and t_5 showed lower binding energy of -13 and -12.3 kcal/mol, respectively, being closely comparable to celecoxib (-12.3 kcal/mol) indicating compatibility with the protein receptor. The findings provide baseline information on drug or lead-likeness and potential mode of action of the studied molecules towards inhibition of COX-2 enzyme.</em></p> <p> </p>}, number={2}, journal={Tanzania Journal of Science}, author={Nyandoro, Stephen S. and Shadrack, Daniel M. and Munissi, Joan J. E. and Mubofu, Egid B.}, year={2018}, month={Jul.}, pages={1–15} }