Molecular dynamics study of stigmasterol and beta-sitosterol of Morinda citrifolia L. towards α-amylase and α-glucosidase Nikeherpianti Lolok, Sri Adi Sumiwi, Dwi Syah Fitra Ramadhan, Jutti Levita, I. Sahidin Journal of Biomolecular Structure and Dynamics, 2024 Previous in vivo studies of Morinda citrifolia (Rubiaceae) reported that the extract inhibited α-amylase and reduced blood glucose levels in streptozotocin-induced diabetes mice. Moreover, molecular docking studies confirmed that ursolic acid and sterol compounds contained in the fruit interacted with important residues in the binding site of α-amylase and α-glucosidase. Our work aimed to study the complex stability of stigmasterol (which has been isolated from the M. citrifolia fruit for the first time) and beta-sitosterol towards α-amylase and α-glucosidase by employing molecular dynamics simulation on GROMACS 2016.3 embedded with the AMBER99SB-ILDN force field. The simulation was carried out for 100 ns at 310 oK. Based on the RMSD and RMSF graphs, the complexes of stigmasterol/α-amylase and stigmasterol/α-glucosidase are more stable compared to acarbose, the known inhibitor of both enzymes. Moreover, beta-sitosterol indicates a better stability complex with α-glucosidase compared to that of acarbose. Interestingly, the affinity of stigmasterol and beta-sitosterol to both enzymes, in terms of the total binding energy, is stronger than that of acarbose. Taken together, stigmasterol and beta-sitosterol in M. citrifolia fruit may have the potency to be developed as α-amylase and α-glucosidase inhibitors.Communicated by Ramaswamy H. Sarma.
Stigmasterol isolated from the ethyl acetate fraction of Morinda citrifolia fruit (using the bioactivity-guided method) inhibits α-amylase activity: In vitro and in vivoanalyses Nikeherpianti Lolok, Sri Sumiwi, Idin Sahidin, Jutti Levita World Academy of Sciences Journal, 2023 Stigmasterol, a bioactive phytosterol that is present in numerous plants, has been explored for its antidiabetic activity. The present study extracted, fractionated, isolated and characterized the isolate in the ethyl acetate fraction of <em>Morinda citrifolia</em> fruit and investigated its potency as an inhibitor of α‑amylase. The bioactivity‑guided antidiabetic assay revealed that all fractions (A‑G) exhibited notable differences with the negative control. However, fraction C reduced blood sugar levels in Swiss‑Webster male mice with streptozotocin‑induced diabetes by 43.08%, and was further purified to obtain the isolate. The chemical structure of the isolate was determined by employing proton nuclear magnetic resonance (NMR), carbon‑13 NMR, distortionless enhancement by polarization transfer and liquid chromatography‑mass spectrometry, and was confirmed as stigmasterol. An <em>in vitro</em> assay revealed that stigmasterol exhibited potent inhibitory activity against human α‑amylase activity with an IC50 value of 10.29±0.76 µg/ml, compared to that of the fruit extract and acarbose, which were 14.16±5.72 and 43.37±1.56 µg/ml, respectively. On the whole, the present study demonstrates that both <em>Morinda citrifolia</em> fruit extract and stigmasterol isolated from the ethyl acetate fraction of the fruit may have the potential to be developed as an anti‑diabetic drugs due to their inhibitory effects on α‑amylase activity. However, further studies are required to guarantee its efficacy and safety for humans.
MOLECULAR DOCKING OF b-SITOSTEROL AND STIGMASTEROL ISOLATED FROM Morinda citrifolia WITH α-AMYLASE, α-GLUCOSIDASE, DIPEPTIDYLPEPTIDASE-IV, AND PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR-γ N. Lolok, D. S. F. Ramadhan, S. A. Sumiwi, I. Sahidin, J. Levita Rasayan Journal of Chemistry, 2022 In Indonesia, Morinda citrifolia (Rubiaceae) fruit has been traditionally used to treat various diseases. A previous study confirmed the presence of flavonoids, terpenoids, alkaloids, and steroids in the ethanol and hexane extracts of M. citrifolia fruit. Our work studied the molecular interaction of -sitosterol and stigmasterol isolated from the fruit of this plant with α-amylase, α-glucosidase, PPAR-, and DPP-IV. The X-ray crystal structures of the proteins were downloaded from RCSB Protein Data Bank (https://www.rcsb.org/). The 3D structure of the ligands was obtained from the PubChem Compound databases (https://pubchem.ncbi.nlm.nih.gov/), subjected to energy minimization using the MMFF94 forcefield partial charges, and the torsions were set to default in the AutoDock tools program. The ligands were docked to the active binding site of the proteins. The results indicated that both stigmasterol and - sitosterol could occupy all binding sites of the proteins, but the best interaction (indicated by docking score) is with α-amylase (better than that of acarbose) and α-glucosidase (weaker to that of acarbose). In DPP-IV, -sitosterol occupies the S2 extensive subsite, similar to teneligliptin, a DPP-IV inhibitor. Stigmasterol builds one hydrogen bond with Val207 and occupies a similar location with -sitosterol. -sitosterol also interacts with Glu343 similarly as chiglitazar, a full agonist of PPAR-. Thus, -sitosterol might be able to be further developed as an anti-T2DM drug candidate by inhibiting α-amylase, α-glucosidase, DPP-IV, as well as activating PPAR-
Molecular docking and molecular dynamics studies of bioactive compounds contained in noni fruit (Morinda citrifolia L.) against human pancreatic α-amylase Nikeherpianti Lolok, Sri Adi Sumiwi, Ahmad Muhtadi, Yasmiwar Susilawati, Rini Hendriani, Dwi Syah Fitra Ramadhan, Jutti Levita, Idin Sahidin Journal of Biomolecular Structure and Dynamics, 2022 Human pancreatic α-amylase inhibition is currently a promising therapeutic target against type 2 diabetes (DMT2) because it can reduce aggressive digestion of carbohydrates into absorbable monosaccharides. In Indonesia, medicinal plants, e.g. Morinda citrifolia fruit, have been empirically utilized as a blood-sugar reducer, however, the inhibitory activity of compounds in this plant against human pancreatic α-amylase is still limited or none. Therefore, this study aimed to test the interaction of 7 compounds (americanin, asperulosidic acid, damnacanthal, quercetin, rutin, scopoletin, and ursolic acid) contained in noni fruit against human pancreatic α-amylase by molecular docking and molecular dynamics and compared their binding modes with that of acarbose. Results of the molecular docking simulation indicated that the ursolic acid compound possesses the best binding energy (-8.58 kcal/mol) and comparable to that of acarbose (-8.59 kcal/mol). The molecular dynamics study at 100 ns simulation, the values of RMSD, RMSF, the radius of gyration (Rg), the solvent-accessible surface area (SASA), principal component analysis (PCA), and MM-PBSA binding free energy were stable and identical to those of acarbose. It could be concluded that ursolic acid might be potential in inhibiting human pancreatic α-amylase, thus, potential to be developed as an anti-DMT2 drug candidate. Communicated by Ramaswamy H. Sarma.
Antidiabetes effect of noni fruit (Morinda citrifolia l.) on mice with oral glucose tolerance method and streptozotocin induction method Nikeherpianti Lolok, Sahidin I., Sri Adi Sumiwi, Ahmad Muhtadi Research Journal of Pharmacy and Technology, 2021 Diabetes mellitus (DM) is a problem that deserves attention because of its increasing prevalence every year. The prevalence of DM based on WHO in 2030 is predicted to reach 366 patients. Epidemiologically, it is estimated that in 2030 the prevalence of DM in Indonesia reaches 21.3 million people. The purpose of this study was to determine the effectiveness of glycosides from noni fruit on reducing blood sugar levels in normal rats induced by diabetes by the method of glucose tolerance and induction of streptozotocin (STZ). Antidiabetic effect testing was divided into 8 groups namely 4 groups for oral glucose tolerance test in male mice (positive control group, negative control group, glycoside control group, and normal group), 4 other groups for testing with STZ induction (positive control group, positive control group, negative control, glycoside control group, and normal group). Oral glucose tolerance test results on normal mice showed that glycosides from noni fruit (Morinda citrifolia L.) gave significantly different results with negative controls at minute 30 is 0.036 (p <0.05) and were not significantly different from positive controls (0.462) subsequently at 120 minutes the results showed that the glycoside group was significantly different from the negative group (0.028) and not significantly different from the positive group (0.261). Tests with STZ induction method showed that the decrease in the level of blood sugar induced by the glycoside group was not significantly different (p> 0.05) with the positive group on day 1 (0.056), day 3 (0.168), and day 7(0.141) so that it could be concluded that the glycosides from Noni fruit with a dose of 150mg/kg body weight provides antidiabetic activity.
Antidiabetic effect of the combination of garlic peel extract (Allium sativum) and onion peel (allium cepa) in rats with oral-glucose tolerance method Nikeherpianti Lolok, Harlyanti Muthmainnah Mashar, Itma Annah, Ahmad Saleh, Wa Ode Yuliastri, Muhammad Isrul Research Journal of Pharmacy and Technology, 2019 Diabetes mellitus threat in the middle of the society has become a scare disease because in each 10 seconds in the world people die because the complication of that disease. The application of natural drug has been applied empirically by the society, such as the application of the extract of garlic peel and onion peel each has been reported has hypoglycemic effect and potential as an antioxidant which can repair damage cell body, include pancreas. The aim of this study is to understand the effect of the combination of garlic peel extract and onion peel extract to the decreasing of blood glucose level in normal rats compare to the combination of metformin and glibenclamide and to the decreasing of blood glucose level in rats induces diabetic drug compare to pen insulin. This laboratory experimental study aims to understand the anti-diabetic effect of the combination of garlic (Allium sativum) peel extract and onion (Allium cepa) peel extract in rats induced glucose per orally and alloxan. Test of anti-diabetic effect, test animals are divided into 7 group, 3 groups to oral glucose tolerance test in normal rats (negative control, positive control, and extract combination) and 4 groups to test in rats induced diabetes (negative control, positive control, diabetic control, and combination extract). The result of oral glucose tolerance test to the normal groups reveal that the combination of this extract significantly decrease blood glucose level compare to the negative control group specifically in the 0, 30th, 60th, and 90th minutes (p 0.05). This study shows that the combination of peel garlic extract and onion peel extract have the ability to decrease the blood glucose level both in normal rats induced glucose and rats induced diabetic.
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Terapi Inhalasi Sederhana Menggunakan Minyak Kayu Putih Pada Pasien Ispa H Heltty, M Yati, S Risky, EDP Marhanto, N Lolok, R Juliansyah, ... Jurnal Keperawatan dan Kesehatan 15 (2), 114-121 , 2024 2024 Citations: 4
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Antidiabetes effect of noni fruit (Morinda citrifolia l.) on mice with oral glucose tolerance method and streptozotocin induction method N Lolok, I Sahidin, SA Sumiwi, A Muhtadi Research Journal of Pharmacy and Technology 14 (10), 5067-5071 , 2021 2021 Citations: 4
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