Identification of Potential Dipeptidyl Peptidase (DPP)-IV Inhibitors among <i>Moringa oleifera</i> Phytochemicals by Virtual Screening, Molecular Docking Analysis, ADME/T-Based Prediction, and In Vitro Analyses
<i>Moringa oleifera</i> Lam. (MO) is called the “Miracle Tree” because of its extensive pharmacological activity. In addition to being an important food, it has also been used for a long time in traditional medicine in Asia for the treatment of chronic diseases such a...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2020-01-01
|
| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/25/1/189 |
| _version_ | 1818928279320526848 |
|---|---|
| author | Yang Yang Chong-Yin Shi Jing Xie Jia-He Dai Shui-Lian He Yang Tian |
| author_facet | Yang Yang Chong-Yin Shi Jing Xie Jia-He Dai Shui-Lian He Yang Tian |
| author_sort | Yang Yang |
| collection | DOAJ |
| description | <i>Moringa oleifera</i> Lam. (MO) is called the “Miracle Tree” because of its extensive pharmacological activity. In addition to being an important food, it has also been used for a long time in traditional medicine in Asia for the treatment of chronic diseases such as diabetes and obesity. In this study, by constructing a library of MO phytochemical structures and using Discovery Studio software, compounds were subjected to virtual screening and molecular docking experiments related to their inhibition of dipeptidyl peptidase (DPP-IV), an important target for the treatment of type 2 diabetes. After the four-step screening process, involving screening for drug-like compounds, predicting the absorption, distribution, metabolism, excretion, and toxicity (ADME/T) of pharmacokinetic properties, LibDock heatmap matching analysis, and CDOCKER molecular docking analysis, three MO components that were candidate DPP-IV inhibitors were identified and their docking modes were analyzed. In vitro activity verification showed that all three MO components had certain DPP-IV inhibitory activities, of which O-Ethyl-4-[(α-<span style="font-variant: small-caps;">l</span>-rhamnosyloxy)-benzyl] carbamate (compound <b>1</b>) had the highest activity (half-maximal inhibitory concentration [IC<sub>50</sub>] = 798 nM). This study provides a reference for exploring the molecular mechanisms underlying the anti-diabetic activity of MO. The obtained DPP-IV inhibitors could be used for structural optimization and in-depth in vivo evaluation. |
| first_indexed | 2024-12-20T03:26:23Z |
| format | Article |
| id | doaj.art-2f466c1d28024ecb9f29505bc0013acc |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-12-20T03:26:23Z |
| publishDate | 2020-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-2f466c1d28024ecb9f29505bc0013acc2022-12-21T19:55:05ZengMDPI AGMolecules1420-30492020-01-0125118910.3390/molecules25010189molecules25010189Identification of Potential Dipeptidyl Peptidase (DPP)-IV Inhibitors among <i>Moringa oleifera</i> Phytochemicals by Virtual Screening, Molecular Docking Analysis, ADME/T-Based Prediction, and In Vitro AnalysesYang Yang0Chong-Yin Shi1Jing Xie2Jia-He Dai3Shui-Lian He4Yang Tian5College of Science, Yunnan Agricultural University, Kunming 650201, ChinaInstitute of Food Science and Technology, Yunnan Agricultural University, Kunming 650201, ChinaYunnan Key Laboratory of Biomass Big Data, Yunnan Agricultural University, Kunming 650201, ChinaInstitute of Food Science and Technology, Yunnan Agricultural University, Kunming 650201, ChinaCollege of Horticulture and Landscape, Yunnan Agricultural University, Kunming 650201, ChinaYunnan Key Laboratory of Biomass Big Data, Yunnan Agricultural University, Kunming 650201, China<i>Moringa oleifera</i> Lam. (MO) is called the “Miracle Tree” because of its extensive pharmacological activity. In addition to being an important food, it has also been used for a long time in traditional medicine in Asia for the treatment of chronic diseases such as diabetes and obesity. In this study, by constructing a library of MO phytochemical structures and using Discovery Studio software, compounds were subjected to virtual screening and molecular docking experiments related to their inhibition of dipeptidyl peptidase (DPP-IV), an important target for the treatment of type 2 diabetes. After the four-step screening process, involving screening for drug-like compounds, predicting the absorption, distribution, metabolism, excretion, and toxicity (ADME/T) of pharmacokinetic properties, LibDock heatmap matching analysis, and CDOCKER molecular docking analysis, three MO components that were candidate DPP-IV inhibitors were identified and their docking modes were analyzed. In vitro activity verification showed that all three MO components had certain DPP-IV inhibitory activities, of which O-Ethyl-4-[(α-<span style="font-variant: small-caps;">l</span>-rhamnosyloxy)-benzyl] carbamate (compound <b>1</b>) had the highest activity (half-maximal inhibitory concentration [IC<sub>50</sub>] = 798 nM). This study provides a reference for exploring the molecular mechanisms underlying the anti-diabetic activity of MO. The obtained DPP-IV inhibitors could be used for structural optimization and in-depth in vivo evaluation.https://www.mdpi.com/1420-3049/25/1/189<i>moringa oleifera</i>dipeptidyl peptidase ivtype 2 diabetesvirtual screeningmolecular docking |
| spellingShingle | Yang Yang Chong-Yin Shi Jing Xie Jia-He Dai Shui-Lian He Yang Tian Identification of Potential Dipeptidyl Peptidase (DPP)-IV Inhibitors among <i>Moringa oleifera</i> Phytochemicals by Virtual Screening, Molecular Docking Analysis, ADME/T-Based Prediction, and In Vitro Analyses Molecules <i>moringa oleifera</i> dipeptidyl peptidase iv type 2 diabetes virtual screening molecular docking |
| title | Identification of Potential Dipeptidyl Peptidase (DPP)-IV Inhibitors among <i>Moringa oleifera</i> Phytochemicals by Virtual Screening, Molecular Docking Analysis, ADME/T-Based Prediction, and In Vitro Analyses |
| title_full | Identification of Potential Dipeptidyl Peptidase (DPP)-IV Inhibitors among <i>Moringa oleifera</i> Phytochemicals by Virtual Screening, Molecular Docking Analysis, ADME/T-Based Prediction, and In Vitro Analyses |
| title_fullStr | Identification of Potential Dipeptidyl Peptidase (DPP)-IV Inhibitors among <i>Moringa oleifera</i> Phytochemicals by Virtual Screening, Molecular Docking Analysis, ADME/T-Based Prediction, and In Vitro Analyses |
| title_full_unstemmed | Identification of Potential Dipeptidyl Peptidase (DPP)-IV Inhibitors among <i>Moringa oleifera</i> Phytochemicals by Virtual Screening, Molecular Docking Analysis, ADME/T-Based Prediction, and In Vitro Analyses |
| title_short | Identification of Potential Dipeptidyl Peptidase (DPP)-IV Inhibitors among <i>Moringa oleifera</i> Phytochemicals by Virtual Screening, Molecular Docking Analysis, ADME/T-Based Prediction, and In Vitro Analyses |
| title_sort | identification of potential dipeptidyl peptidase dpp iv inhibitors among i moringa oleifera i phytochemicals by virtual screening molecular docking analysis adme t based prediction and in vitro analyses |
| topic | <i>moringa oleifera</i> dipeptidyl peptidase iv type 2 diabetes virtual screening molecular docking |
| url | https://www.mdpi.com/1420-3049/25/1/189 |
| work_keys_str_mv | AT yangyang identificationofpotentialdipeptidylpeptidasedppivinhibitorsamongimoringaoleiferaiphytochemicalsbyvirtualscreeningmoleculardockinganalysisadmetbasedpredictionandinvitroanalyses AT chongyinshi identificationofpotentialdipeptidylpeptidasedppivinhibitorsamongimoringaoleiferaiphytochemicalsbyvirtualscreeningmoleculardockinganalysisadmetbasedpredictionandinvitroanalyses AT jingxie identificationofpotentialdipeptidylpeptidasedppivinhibitorsamongimoringaoleiferaiphytochemicalsbyvirtualscreeningmoleculardockinganalysisadmetbasedpredictionandinvitroanalyses AT jiahedai identificationofpotentialdipeptidylpeptidasedppivinhibitorsamongimoringaoleiferaiphytochemicalsbyvirtualscreeningmoleculardockinganalysisadmetbasedpredictionandinvitroanalyses AT shuilianhe identificationofpotentialdipeptidylpeptidasedppivinhibitorsamongimoringaoleiferaiphytochemicalsbyvirtualscreeningmoleculardockinganalysisadmetbasedpredictionandinvitroanalyses AT yangtian identificationofpotentialdipeptidylpeptidasedppivinhibitorsamongimoringaoleiferaiphytochemicalsbyvirtualscreeningmoleculardockinganalysisadmetbasedpredictionandinvitroanalyses |