Docking and ADMET studies for investigating the anticancer potency of Moscatilin on APC10/DOC1 and PKM2 against five clinical drugs

Pujari, Ipsita; Sengupta, Ritobrata; Babu, Vidhu Sankar

doi:10.1186/s43141-021-00256-6

Cited by 12 publications

(5 citation statements)

References 40 publications

(41 reference statements)

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“…The values for the given nanoparticles were approximately in same range with less value variation. The blood-brain barrier (BBB) was examined in relation to medication distribution (Pujari et al 2021). Because the blood-brain barrier tells us whether or not the nanoparticles will cross the brain barrier, it is crucial.…”

Section: 2) Binding Energy Comparisonmentioning

confidence: 99%

Comparative Molecular Docking and ADMET Studies of Alpha-1-antitrypsin with Nanoparticles

Sundeep,

Jayaprakash,

et al. 2024

Preprint

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Stroke causes a large number of deaths yearly since it is not detected early. Stroke is caused by the narrowing of the blood vessels and reducing the flow of blood and oxygen to the brain. When ischemic stroke is about to occur some proteins are expressed making them a potential biomarker. The biomarker we chose to work with is alpha-1-antitrypsin because there are studies showing the correlation of alpha-1-antitrypsin with the acute stage of stroke. Due to the inflammation caused during stroke, there will be a rise in alpha-1-antitrypsin. By docking alpha-1-antitrypsin with nanoparticles we can use them as a diagnostic tool for stroke. Nanoparticles have shown a promising result in detection of cancer, arthritis and other infectious disease making it a potential ligand. From this study titanium oxide showed the lowest binding energy and showed lower toxicity compared to the other nanoparticles used in the study. By performing further studies, binding of alpha-1-antitrypsin and titanium oxide can be used for the detection of stroke at the early stage.

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Section: 2) Binding Energy Comparisonmentioning

confidence: 99%

Comparative Molecular Docking and ADMET Studies of Alpha-1-antitrypsin with Nanoparticles

Sundeep,

Jayaprakash,

et al. 2024

Preprint

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“…Molecular docking was also done using the PatchDock web server [18,19]. The ligands were minimized using UFF force field in Avogadro and then saved as PDB files.…”

Section: Molecular Docking With Patchdockmentioning

confidence: 99%

Molecular docking and ADMET studies of the interaction of 4-carboxyl-2,6-dinitrophenylazohydroxynaphthalenes with bovine serum albumin

Thomas¹

2023

J. Pharm Bio.

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Previous spectrophotometric investigations revealed strong binding affinities between four potential monoazo colourants (code-named AZ-01 to 04) and bovine serum albumin (BSA) which could dictate the tissue distribution and toxicity of the additives. The molecular docking interactions of the dyes with BSA were analyzed using AutoDock vina and PatchDock in order to elucidate the functional groups involved in complex stabilization. Docking conformations confirmed the ligands preferentially inserted into the hydrophobic cavities of BSA site I. Structure-BSA binding relationships revealed the binding of AZ-02 was driven by hydrogen bond donation from its free phydroxynaphthalene substituent to Ser-479 while the predominantly hydrazone form of its positional isomer, AZ-01, increased its lipophilicity and tendency for hydrophobic interactions. The relatively higher C/H ratio of AZ-03 and - 04, which contain additional C-7 substituents, was responsible for their stronger binding and the extensive involvement of their aromatic rings in ligand-site I complex stabilization via Pi-Pi T-shaped, Pi-alkyl and alkyl-alkyl interactions. Moreso, AZ-01, -03 and -04 exist predominantly as hydrazone tautomers with an overall positive charge which provided complementary modes for interaction with negatively charged aspartic and glutamic acids. The structure-BSA binding relationships of the molecules, which can be employed in synthesis of safer congeners, have been elucidated.

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“…The ADMET properties of a molecule encompass its absorption, distribution, metabolism, excretion, and toxicity within the human body. The properties mentioned above are important components of a drug molecule's pharmacokinetic profile [42]. They play a crucial role in evaluating the drug's pharmacodynamic activities.…”

Section: Drug-likeness Evaluation and In Silico Admet Predictionmentioning

confidence: 99%

Natural Plant Compounds as ANGPTL2 Inhibitors in Glioblastoma: An Integrated Bioinformatics and Molecular Docking Analysis

POLEBOYINA,

Poleboyina,

Pawar

2023

Preprint

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Glioblastoma is a primary brain tumor notorious for its extreme aggressiveness and inevitability of recurrence, resulting in a dire prognosis. Angiopoietin-like proteins comprise eight glycoproteins that are secreted and share structural similarities with angiopoietin family proteins. The researchers discovered that the expression of ANGPTL2 is significantly elevated in GBM tumors and that this elevation correlates with the proliferation and dissemination of glioma cells. In drug discovery, Natural plant compounds derived from plants have shown properties that can inhibit the activity of cancer cells. These compounds are capable of inhibiting cancer cell proliferation and promoting apoptosis. In our study, we conducted an integrated bioinformatics analysis to investigate the role of ANGPTL2 in GBM. We utilized natural plant compound inhibitors to identify the plausible inhibitor targeting ANGPTL2. Due to the unavailability of the 3D structure of ANGPTL2 in the Protein Data Bank, we utilized homology modeling using I-TASSER to create a 3D protein model of ANGPTL2. Molecular docking studies were conducted and the highest-scoring ligand was identified. Multiple parameters were utilized in the analysis of protein-ligand interactions. According to our findings, 22-epicalamistrin is a promising potential ANGPTL2 inhibitor for reducing ANGPTL2 expression and halting the progression of Gliomas.

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Docking and ADMET studies for investigating the anticancer potency of Moscatilin on APC10/DOC1 and PKM2 against five clinical drugs

Cited by 12 publications

References 40 publications

Comparative Molecular Docking and ADMET Studies of Alpha-1-antitrypsin with Nanoparticles

Comparative Molecular Docking and ADMET Studies of Alpha-1-antitrypsin with Nanoparticles

Molecular docking and ADMET studies of the interaction of 4-carboxyl-2,6-dinitrophenylazohydroxynaphthalenes with bovine serum albumin

Natural Plant Compounds as ANGPTL2 Inhibitors in Glioblastoma: An Integrated Bioinformatics and Molecular Docking Analysis

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