| dc.creator |
Nyandoro, Stephen S. |
|
| dc.creator |
Shadrack, Daniel M |
|
| dc.creator |
Munissi, Joan J.E |
|
| dc.creator |
Mubofu, Egid B. |
|
| dc.date |
2018-11-08T10:10:06Z |
|
| dc.date |
2018-11-08T10:10:06Z |
|
| dc.date |
2018-06 |
|
| dc.date.accessioned |
2021-05-03T13:19:56Z |
|
| dc.date.available |
2021-05-03T13:19:56Z |
|
| dc.identifier |
Stephen S. Nyandoro, Daniel M. Shadrack, Joan J.E. Munissi, Egid B. Mubofu, In silico pharmacokinetic, molecular docking and molecular dynamics simulation studies of n-cinnamoyltetraketide derivatives as inhibitors of cyclooxygenase-2 enzyme, Tanzania Journal of Science. 2018, 44, (2), 1-15 |
|
| dc.identifier |
0856-1761 |
|
| dc.identifier |
http://hdl.handle.net/20.500.11810/4966 |
|
| dc.identifier.uri |
http://hdl.handle.net/20.500.11810/4966 |
|
| dc.description |
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 |
|
| dc.language |
en |
|
| dc.publisher |
Dar es Salaam University Press |
|
| dc.subject |
N-cinnamoyltetraketide derivatives; molecular docking, ADMET, in silico, COX-2. |
|
| dc.title |
In silico pharmacokinetic, molecular docking and molecular dynamics simulation studies of n-cinnamoyltetraketide derivatives as inhibitors of cyclooxygenase-2 enzyme |
|
| dc.type |
Journal Article |
|