Exploring the inhibitory potentials of Momordica charantia bioactive compounds against Keap1-Kelch protein using computational approaches

“…Thus, ADMET study plays a significant role in drug discovery as well as in computer aided drug design 26 . As a result, the rates of failing a particular drug compound in clinical trials become reduced and ultimately its efficacy is improved 27 . However, a smile number was originally generated for ADMET analysis using an online smile converter website…”

Section: Admet Pass and Drug Likeness Analysis Admet Analysismentioning

confidence: 99%

Exploring the Cucurbitacin E (CuE) as an Anti-Lung Cancer Lead Compound through Molecular Docking, ADMET, Pass Prediction and Drug Likeness Analysis

2024

TJNPR

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CuE has recently been demonstrated to have outstanding potential to inhibit the growth of different kinds of cancer cells. CuE has been proven to have a strong anticancer effect on lung cancer in different in vitro and in vivo studies up to this date. In the present study, molecular docking of CuE was performed against three major proteins respectively myosin 9b [5C5S (Chain: A, B, C, D)], epidermal growth factor receptor (EGFRK) [1M17 (Chain: A)] and yes-associated protein (YAP) [3KYS (Chain: A, C)] associated with lung cancer. Different types of computers based softwires like GaussView 6.0, Gabedit, Swiss-PDB, Pymol, PyRx (Version 0.8), Discover Studio (2021) etc. are used for computational study. On the other hand, for developing the pharmacokinetic profile of the drug several online servers like Drug bank online, Pub Chem, RCSB:PDB, Webmo server, Online smile convertor, ADMET prediction, PASS prediction, Drug likeness analysis etc. are used. The molecular docking results showed that CuE possessed the best ligand protein interaction with 5C5S (Chain: A) protein where the binding score was -9.1 kJ/mol. Moreover, the non-bonding interactions ensure the significant binding affinity of CuE with 5C5S (Chain: A) protein to show antineoplastic effect against lung cancer. However, the present study reveals that CuE is the potent anti-lung cancer lead compound confirmed by the ligand protein interactions, ADMET calculation, PASS prediction and drug likeness analysis. Therefore, this study may be helpful towards the research community to think CuE as the best antineoplastic agent for treating lung cancer.

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“…Altogether, these computational implementations can provide reliable and consistent view on the bio-compatible and pharma-suitable potentiality of a large number of compounds. As an example, Adelusi et al recently harness the advantages of molecular dynamics, quantum mechanics, and docking technique to explore the inhibitory potentials of various natural products [24][25][26] . In this extension, candidates with undetermined diabetic activity were selected for computer-based combinatory research, including density functional theory (DFT) calculation, molecular docking simulation, and statistical regressions of physicochemical (using QSARIS) and pharmacological (using SwissADME) properties.…”

Section: Introductionmentioning

confidence: 99%

Euonymus laxiflorus Champ. Bioactive Compounds Inhibited α-Glucosidase and Protein Phosphatase 1B – A Computational Approach Towards the Discovery of Antidiabetic Drugs

2023

TJNPR

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The prevalence of diabetic conditions is well recorded by two main biological mechanisms: i.e. the destruction of pancreatic β-cells (type 1) and the abnormal activity of insulin metabolism (type 2); particularly, the latter accounts for 90-95 % of cases. 7 This justifies the inhibition of glucose-and insulin-based enzymes as the main strategy for diabetic therapeutic treatments and symptomatic remedies. In essence, αglucosidase-based inhibitors act against the hydrolysis of (1/4) and (1/6) bonds in starch and disaccharide molecules, which are extensively expressed in food sources such as microbes, plants, and animal tissues, thus reducing postprandial spikes from digestive carbohydrates. 8,9 Meanwhile, potential inhibitors against protein tyrosine phosphatase 1B activity would cut off the phosphorylation, which is responsible for activation of the insulin responsive cell (receptor) for glucose uptake; in other words, PTP1B-based inhibitors provide a negative regulatory effect to the insulin signalling pathway, inducing a reduction of glucose uptake. 10 Given the well-established knowledge, α-glucosidase and tyrosine phosphatase 1B can be considered as anti-diabetic targeted enzymes for regulation of blood glucose level. In the existing literature, the biological assemblies of the proteins have been well-determined using different experimental methods and deposited onto public online protein banks, e.g. 3W37

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Exploring the inhibitory potentials of Momordica charantia bioactive compounds against Keap1-Kelch protein using computational approaches

Cited by 16 publications

References 61 publications

GCMS fingerprints and phenolic extracts of Allium sativum inhibit key enzymes associated with type 2 diabetes

GCMS fingerprints and phenolic extracts of Allium sativum inhibit key enzymes associated with type 2 diabetes

Exploring the Cucurbitacin E (CuE) as an Anti-Lung Cancer Lead Compound through Molecular Docking, ADMET, Pass Prediction and Drug Likeness Analysis

Euonymus laxiflorus Champ. Bioactive Compounds Inhibited α-Glucosidase and Protein Phosphatase 1B – A Computational Approach Towards the Discovery of Antidiabetic Drugs

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