Identification of potential antidiabetic inhibitor from  Mimosa pudica Linn. through in silico molecular  modeling and DFT tools

Parasuraman Pavadai

Makale detayları

Identification of potential antidiabetic inhibitor from Mimosa pudica Linn. through in silico molecular modeling and DFT tools

Yazarlar:

Parasuraman Pavadai

Yayıncı:

Marmara University

Ana Başlıklar:

Pharmaceutical Biotechnology

Dergi:

Journal of Research in Pharmacy Vol.29 Issue 4, pp.1468-1484

Belge Tipi:

Makale

Yayın Tarihi:

5/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001342440

pISSN:

2630-6344

Anahtar kelimeler:

Özet:

 Presently prescribed synthetic antidiabetic drugs effectively manage type 2 diabetes mellitus T2DM and, at the same time, cause severe toxic side effects. Generating novel molecules is significantly hampered by their longer time and insufficient physicochemical, pharmacokinetic, and intrinsic properties. In this view, a potential antidiabetic inhibitor from Mimosa pudica L. can be identified via in silico molecular modeling and Density Functional Theory DFT tools for effi-ciently managing T2DM with minimal side effects. Primarily, we evaluated the network analysis to observe the genes, proteins, and enzymes contributing to the signaling network of Peroxisome proliferator-activated receptors PPARs family proteins and identified PPARγ as a potential antidiabetic receptor protein. Thirty-six bioactive molecules were picked from M. pudica L. ethanolic extract through LC-MS and GC-MS analysis of our previous study report. Based on the pilot study, the selected molecules structure was drawn using Chemsketch software and docked against the PPARγ receptor. Interestingly, three high-scoring molecules were observed, namely, apigetrin -8.6 kcalmol, orientin  8.5 kcalmol, isoquercetin -8.3 kcalmol, whereas compared to standard reference drug pioglitazone -8.3 kcalmol. In addition, molecular dynamics MD simulation research to discover intermolecular interactions and the stability of protein-ligand complexes. The in silico ADMET studies displayed that apigetrin showed drug-like behaviours and less toxic effects. Further, MD simulation studies established the stability of apigetrin and orientin with the PPARγ protein binding pockets. According to these discoveries, the top-scored molecule, apigetrin, might be used as a potential antidiabetic inhibitor and can be used as a new optional medicine for the therapy of T2DM.

 Presently prescribed synthetic antidiabetic drugs effectively manage type 2 diabetes mellitus T2DM and, at the same time, cause severe toxic side effects. Generating novel molecules is significantly hampered by their longer time and insufficient physicochemical, pharmacokinetic, and intrinsic properties. In this view, a potential antidiabetic inhibitor from Mimosa pudica L. can be identified via in silico molecular modeling and Density Functional Theory DFT tools for effi-ciently managing T2DM with minimal side effects. Primarily, we evaluated the network analysis to observe the genes, proteins, and enzymes contributing to the signaling network of Peroxisome proliferator-activated receptors PPARs family proteins and identified PPARγ as a potential antidiabetic receptor protein. Thirty-six bioactive molecules were picked from M. pudica L. ethanolic extract through LC-MS and GC-MS analysis of our previous study report. Based on the pilot study, the selected molecules structure was drawn using Chemsketch software and docked against the PPARγ receptor. Interestingly, three high-scoring molecules were observed, namely, apigetrin -8.6 kcalmol, orientin  8.5 kcalmol, isoquercetin -8.3 kcalmol, whereas compared to standard reference drug pioglitazone -8.3 kcalmol. In addition, molecular dynamics MD simulation research to discover intermolecular interactions and the stability of protein-ligand complexes. The in silico ADMET studies displayed that apigetrin showed drug-like behaviours and less toxic effects. Further, MD simulation studies established the stability of apigetrin and orientin with the PPARγ protein binding pockets. According to these discoveries, the top-scored molecule, apigetrin, might be used as a potential antidiabetic inhibitor and can be used as a new optional medicine for the therapy of T2DM.

 Presently prescribed synthetic antidiabetic drugs effectively manage type 2 diabetes mellitus T2DM and, at the same time, cause severe toxic side effects. Generating novel molecules is significantly hampered by their longer time and insufficient physicochemical, pharmacokinetic, and intrinsic properties. In this view, a potential antidiabetic inhibitor from Mimosa pudica L. can be identified via in silico molecular modeling and Density Functional Theory DFT tools for effi-ciently managing T2DM with minimal side effects. Primarily, we evaluated the network analysis to observe the genes, proteins, and enzymes contributing to the signaling network of Peroxisome proliferator-activated receptors PPARs family proteins and identified PPARγ as a potential antidiabetic receptor protein. Thirty-six bioactive molecules were picked from M. pudica L. ethanolic extract through LC-MS and GC-MS analysis of our previous study report. Based on the pilot study, the selected molecules structure was drawn using Chemsketch software and docked against the PPARγ receptor. Interestingly, three high-scoring molecules were observed, namely, apigetrin -8.6 kcalmol, orientin  8.5 kcalmol, isoquercetin -8.3 kcalmol, whereas compared to standard reference drug pioglitazone -8.3 kcalmol. In addition, molecular dynamics MD simulation research to discover intermolecular interactions and the stability of protein-ligand complexes. The in silico ADMET studies displayed that apigetrin showed drug-like behaviours and less toxic effects. Further, MD simulation studies established the stability of apigetrin and orientin with the PPARγ protein binding pockets. According to these discoveries, the top-scored molecule, apigetrin, might be used as a potential antidiabetic inhibitor and can be used as a new optional medicine for the therapy of T2DM.

 Presently prescribed synthetic antidiabetic drugs effectively manage type 2 diabetes mellitus T2DM and, at the same time, cause severe toxic side effects. Generating novel molecules is significantly hampered by their longer time and insufficient physicochemical, pharmacokinetic, and intrinsic properties. In this view, a potential antidiabetic inhibitor from Mimosa pudica L. can be identified via in silico molecular modeling and Density Functional Theory DFT tools for effi-ciently managing T2DM with minimal side effects. Primarily, we evaluated the network analysis to observe the genes, proteins, and enzymes contributing to the signaling network of Peroxisome proliferator-activated receptors PPARs family proteins and identified PPARγ as a potential antidiabetic receptor protein. Thirty-six bioactive molecules were picked from M. pudica L. ethanolic extract through LC-MS and GC-MS analysis of our previous study report. Based on the pilot study, the selected molecules structure was drawn using Chemsketch software and docked against the PPARγ receptor. Interestingly, three high-scoring molecules were observed, namely, apigetrin -8.6 kcalmol, orientin  8.5 kcalmol, isoquercetin -8.3 kcalmol, whereas compared to standard reference drug pioglitazone -8.3 kcalmol. In addition, molecular dynamics MD simulation research to discover intermolecular interactions and the stability of protein-ligand complexes. The in silico ADMET studies displayed that apigetrin showed drug-like behaviours and less toxic effects. Further, MD simulation studies established the stability of apigetrin and orientin with the PPARγ protein binding pockets. According to these discoveries, the top-scored molecule, apigetrin, might be used as a potential antidiabetic inhibitor and can be used as a new optional medicine for the therapy of T2DM.

Makale detayları

Identification of potential antidiabetic inhibitor from Mimosa pudica Linn. through in silico molecular modeling and DFT tools

Yazarlar:

Parasuraman Pavadai

Yayıncı:

Marmara University

Ana Başlıklar:

Pharmaceutical Biotechnology

Dergi:

Journal of Research in Pharmacy Vol.29 Issue 4, pp.1468-1484

Belge Tipi:

Makale

Yayın Tarihi:

5/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001342440

pISSN:

2630-6344

Type 2 diabetes mellitus

antidiabetic inhibitor

Mimosa pudica Linn.

molecular modelling tools

Sayı

Makale detayları

Identification of potential antidiabetic inhibitor from Mimosa pudica Linn. through in silico molecular modeling and DFT tools

Yazarlar: Parasuraman Pavadai

Yayıncı: Marmara University

Ana Başlıklar: Pharmaceutical Biotechnology

Dergi: Journal of Research in Pharmacy Vol.29 Issue 4, pp.1468-1484

Belge Tipi: Makale

Yayın Tarihi: 5/2025

Belge Dili: İngilizce

Document ID (Org No.): 2001342440

pISSN: 2630-6344

Type 2 diabetes mellitus

antidiabetic inhibitor

Mimosa pudica Linn.

molecular modelling tools

Sayı

Yazarlar:

Parasuraman Pavadai

Yayıncı:

Marmara University

Ana Başlıklar:

Pharmaceutical Biotechnology

Dergi:

Journal of Research in Pharmacy Vol.29 Issue 4, pp.1468-1484

Belge Tipi:

Makale

Yayın Tarihi:

5/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001342440

pISSN:

2630-6344