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TY - JOUR
AU - Nyandoro, Stephen S.
AU - Shadrack, Daniel M.
AU - Munissi, Joan J. E.
AU - Mubofu, Egid B.
PY - 2018/07/31
Y2 - 2025/07/26
TI - In silico pharmacokinetic and molecular docking studies of n-cinnamoyltetraketide derivatives as inhibitors of cyclooxygenase-2 enzyme
JF - Tanzania Journal of Science
JA - Tanz. J. Sci.
VL - 44
IS - 2
SE - Articles
DO -
UR - http://www.tjs.udsm.ac.tz/index.php/tjs/article/view/229
SP - 1-15
AB - <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>
ER -