Molecular Docking Analysis of Potential Dipeptidyl peptidase - 4 (DPP-4) Inhibitors from Siddha formulation Pungampoo Chooranam for treating Diabetes mellitus

Nisha, J.

doi:10.22192/ijarbs.2017.04.10.011

Cited by 6 publications

(3 citation statements)

References 14 publications

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“…They reported that quercetin exhibited a good docking profile with tyrosine and AMP Kinase [24]. Various authors studied molecular docking of bioactive compounds, reported that quercetin as a potential drug candidate, and showed high binding affinity with target protein to synthesize anti-diabetic drug molecules [25][26][27]. The present study reports are reaffirmed that quercetin considered as the potential drug candidate for TCF7L2 protein.…”

Section: Resultssupporting

confidence: 78%

In silico prediction of drug molecule from Ipomoea sepiaria against Type 2 diabetes

Vijayakumar¹

2018

Prog Med Sci

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Background: Diabetes mellitus is a complex disorder, hence following a systematic approach to the care of the disease is very important to control further complications. Current evidence suggests that the TCF7L2 gene influences the risk for type 2 diabetes (T2DM) by reducing glucose-induced insulin secretion. Even though there are various new advances and medicines are available in the management of T2DM, there is a need for an alternative medicine to avoid unnecessary side effects and high cost. Nowadays, computer-aided drug designing tool is available to create ligand-target molecule. Aim: In the present study, we aim to elucidate the binding interaction of bioactive phytochemicals of Ipomoea sepiaria with TCF7L2 gene and to find out potential drug molecule against T2DM. Materials and Methods: Bioactive phytochemicals of I. sepiaria were derived from the ChemSpider database and in silico molecular docking analysis done with TCF7L2 gene using Hex8.0.0 docking program. The results were analysed based on their molecular interactions binding energy values. Results: A total of 25 bioactive phytochemicals were derived from I. sepiaria and considered as ligand molecules. Based on the molecular docking scores of protein-ligand complex, we characterized the important interacting residues of protein targets, which involved in the binding interaction. Conclusion: The present study concluded that the quercetin showed a high affinity with TCF7L2, thus indicating that this compound is a potent inhibitor of the TCF7L2 proteins and consider as a potential drug candidate against T2DM. The further in vitro studies are required to confirm these results.

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Section: Resultssupporting

confidence: 78%

In silico prediction of drug molecule from Ipomoea sepiaria against Type 2 diabetes

Vijayakumar¹

2018

Prog Med Sci

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“…A common interaction was observed between Ser720, Ala732, Met733, Gln731, and Phe730 when coumarin lacked its hydrogen donor functions at the backbone structure. The quercetin interaction showed 50-60% similarity to that of sitagliptin [40].…”

Section: Discussionmentioning

confidence: 95%

Quercetin and Coumarin Inhibit Dipeptidyl Peptidase-IV and Exhibits Antioxidant Properties: In Silico, In Vitro, Ex Vivo

et al. 2020

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Quercetin and coumarin, two naturally occurring phytochemicals of plant origin, are known to regulate hyperglycemia and oxidative stress. The present study was designed to evaluate the inhibitory activity of quercetin and coumarin on dipeptidyl peptidase-IV (DPP-IV) and their antioxidant potential. DPP-IV inhibition assays were performed, and evaluated IC50 values of diprotin A, quercetin, coumarin, and sitagliptin were found to be 0.653, 4.02, 54.83, and 5.49 nmol/mL, respectively. Furthermore, in silico studies such as the drug-likeliness and docking efficiency of quercetin and coumarin to the DPP-IV protein were performed; the ex vivo antiperoxidative potential of quercetin and coumarin were also evaluated. The results of the present study showed that the DPP-IV inhibitory potential of quercetin was slightly higher than that of sitagliptin. Virtual docking revealed the tight binding of quercetin with DPP-IV protein. Quercetin and coumarin reduced oxidative stress in vitro and ex vivo systems. We report for the first time that both compounds inhibited the DPP-IV along with antioxidant activity and thus may be use as function food ingredients in the prevention of diabetes.

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“…8 The bioactive phyto components from Pungampoo chooranam tested against DPP4 results in significant anti-diabetic activity compared to standard sitagliptin using computational aided drug design software auto-dock Vina. 9 Another study also used the same computational auto dock vina tool for the analyses of ligand-receptor interaction. The phytochemical compounds like quercetin, isovitexin, synringin, mangiferin, purine 2,6 dione, etc., have been retrieved from the ZINC database docked against DPP4 PID: IJ2E.…”

mentioning

confidence: 99%

In silico studies: Physicochemical properties, drug score, toxicity predictions and molecular docking of organosulphur compounds against Diabetes mellitus

Rajalakshmi

Pottail

Sharma³

et al. 2021

J of Molecular Recognition

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Diabetes mellitus (DM) is a significant common metabolic disorder seen all over the world. In 2020, according to the International Diabetes Federation (IDF), out of 463 million people who have diabetes all over the world, 77 million belong to India.As per the statistical prediction, the affected numbers are probably expected to rise to 642 million by 2040. The commercially available anti-diabetic drugs in the market include metformin, sulphonyl urea, meglitinides, miglitol, acarbose, biguanides, and thiazolidinediones cause side effects like hypoglycaemia, dizziness, liver cell injury, digestive discomfort, neurological defects, etc. Hence, bioactive organosulphur based functional ligands are chosen in this study to arrive at a newer drug for DM. In this work, in silico analysis of organosulphur molecular descriptors like physicochemical properties, solubility, drug score, and toxicity predictions are evaluated using OSIRIS and Toxtree freeware. The essential parameters for discovering drugs for biopharmaceutical formulations viz the solubility of drugs and toxicity have been calculated. The protein target Dipeptidyl peptidase DPP4 (PID: 2RIP) was docked against energy minimised sulphur compounds using Hex 6.3. The results indicate that the drug likeliness of the molecule 4, that is, N-[(3,3-dimethyl piperidin-2-yl) methyl]-4-ethyl sulphonyl aniline is active with decreasing binding energy score (À212.24 Kcal mol À1 ) with no toxicity and also few sulphur compounds are active against diabetes compared to standard drug metformin (À158.33 Kcal mol À1 ). The best drug-like ligand N-[(3,3-dimethyl piperidin-2-yl) methyl]-4-ethyl sulphonyl aniline, was docked using commercial Maestro Schrodinger software to predict the results.

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Molecular Docking Analysis of Potential Dipeptidyl peptidase - 4 (DPP-4) Inhibitors from Siddha formulation Pungampoo Chooranam for treating Diabetes mellitus

Cited by 6 publications

References 14 publications

In silico prediction of drug molecule from Ipomoea sepiaria against Type 2 diabetes

In silico prediction of drug molecule from Ipomoea sepiaria against Type 2 diabetes

Quercetin and Coumarin Inhibit Dipeptidyl Peptidase-IV and Exhibits Antioxidant Properties: In Silico, In Vitro, Ex Vivo

In silico studies: Physicochemical properties, drug score, toxicity predictions and molecular docking of organosulphur compounds against Diabetes mellitus

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