For ages, medicinal plants play a significant role in the effective, affordable, and safe healthcare system. Medicinal plants continue to play an important role in Nigeria's healthcare system, which serves more than 70% of the country's population. For pharmaceutical exploration and conservation, it is important to document the use of medicinal plants in a specific region across time. The study's goal was to find out which plants were used to treat typhoid illness in Kaduna state. The in-depth interview guide was utilized in conjunction with an expert method and non-random probability sampling. The study discovered and recorded 31 plant species from 25 families that are used by Kaduna residents to cure typhoid diseases. Plants with a 0.45 value of relative frequency citation were documented. The highest relative frequency of citation (0.9) and fidelity level (90%) are found in Garcinia mangostana, Senna alata, Moringa oleifera, and Hibiscus sabdariffa, respectively. In Nigeria, traditional medicinal knowledge is guarded by elderly people. The study discovered plant species that could be used as a potential source of anti typhoid in Nigeria.
Endometrial or uterine cancer is a malignancy arising from the endometrium of the uterus. Women have a 1 in 40 life-time risk of being diagnosed with endometrial cancer, the fourth most common malig¬nancy among women. Endometrial cancer is the most common gynecological malignancy in the developed world. The binding mode of some endometrial cancer agents in the active site of human estrogen receptor (PDB1*1P) (receptor) was studied via molecular docking. Molecule 6 was identified to have the highest binding energy of -10.1 kcal/mol among other selected compounds which might be as a result of hydrogen bond interactions formed with ASP480 amino acid residues and hydrophobic/other interactions formed with LEU508, LEU479 and ILE451 amino acid residues in the active site of the receptor. The drug-likeness properties of these selected endometrial cancer agents were predicted following the Lipinski’s rule of five and were found to be orally active and bioavailable as they obeyed the used filtering criterion. Based on the pharmacokinetic properties predicted, they were seen to have good ADMET properties. This research proposed a way for designing potent endometrial cancer agents against their target enzyme (human estrogen receptor).
Background
β-glucuronidase enzyme is mostly found in plants and animals. It plays a vital role in detoxification of reactive metabolites that are interrelated to several illnesses and the growth of colon cancer. It speeds up the breaking down of β-glucuronosyl-O-bonds. Lack of β-glucuronidase enzyme leads to Sly syndrome in humans, and overexpression of this enzyme leads to many diseases. Therefore, it becomes necessary to mediate the effect of this enzyme.
Result
Theoretical investigation via QSAR modeling on 30 indole derivatives was performed to build a model which could be used to predict the activity of the indole derivatives. QSAR was carried out using multi-linear regression (MLR) method utilizing genetic function approximation (GFA) to develop the QSAR models. A very high predictive QSAR model was reported based on its statistical fitness with good internal and external validation parameters: R2trng = 0.954942, Qcv2 = 0.925462, R2test = 0.855393, and LOF = 0.042924. Molecular docking on the 30 indole derivatives was also performed to screen and identify the lead compound that would be used as template for designing new indole compounds. The docking investigation reveals that ligand 10 binds very tight in the binding pocket of β-glucuronidase enzyme with binding energy of − 9.5 kcal/mol. The ligand (10) was chosen as a template for designing new β-glucuronidase inhibitors. The four design compounds were found to be better than the template and the standard drug (D-saccharic acid 1, 4-lactone) with binding energies of − 9.6, − 9.7, − 9.8, and − 9.9 kcal/mol.
Conclusion
A very high predictive QSAR model with good internal and external validation parameters: R2trng = 0.954942, Qcv2 = 0.925462, R2test = 0.855393, and LOF = 0.042924, was built and reported in this study. Molecular docking investigation reveals that the most potent compound among all the data set was compound 10 with binding energy of − 9.5 kcal/mole. It bound to the binding pocket of β-glucuronidase enzyme via hydrophobic, electrostatic, and hydrogen bond, and it was retained as template for designing new indole compounds. The design compound with serial number ID 4 was identified to have the highest binding energy of − 9.9 kcal/mole among the designed compounds. It bound to the binding site of the β-glucuronidase enzyme via halogen, hydrophobic, electrostatic, and hydrogen bond. The design compounds were discovered to be better than the template used in the design and the standard drug.
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