Cargando…

Exploring flexibility, intermolecular interactions and ADMET profiles of anti-influenza agent isorhapontigenin: A quantum chemical and molecular docking study

Isorhapontigenin (IRPG) drug emerges as promising efficient inhibitor for H1N1 and H3N2 subtypes which belong to influenza A virus; reported with IC(50) value of 35.62 and 63.50 μM respectively. When experimental data are compared to the predicted geometrical parameters and vibrational assignments (...

Descripción completa

Detalles Bibliográficos
Autores principales:	Bangaru, Sathya, Madhu, Govindammal, Srinivasan, M., Manivannan, Prasath
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier 2022
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9418217/ https://www.ncbi.nlm.nih.gov/pubmed/36039137 http://dx.doi.org/10.1016/j.heliyon.2022.e10122

Ejemplares similares

Quantum chemical calculations, spectroscopic studies and molecular docking investigations of the anti-cancer drug quercitrin with B-RAF inhibitor
por: Govindammal, M., et al.
Publicado: (2022)

Exploring the molecular structure, vibrational spectroscopic, quantum chemical calculation and molecular docking studies of curcumin: A potential PI3K/AKT uptake inhibitor
por: Govindammal, M., et al.
Publicado: (2021)

Quantum Chemical Study on the Antioxidation Mechanism of Piceatannol and Isorhapontigenin toward Hydroxyl and Hydroperoxyl Radicals
por: Lu, Yang, et al.
Publicado: (2015)

Vibrational spectra, Hirshfeld surface analysis, molecular docking studies of (RS)-N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide by DFT approach
por: Govindammal, M., et al.
Publicado: (2020)

3D-QSAR, docking and ADMET properties of aurone analogues as antimalarial agents
por: Hadni, Hanine, et al.
Publicado: (2020)

Antiproliferative Effects in Colorectal Cancer and Stabilisation in Cyclodextrins of the Phytoalexin Isorhapontigenin
por: Navarro-Orcajada, Silvia, et al.
Publicado: (2023)

Computational quantum chemistry, molecular docking, and ADMET predictions of imidazole alkaloids of Pilocarpus microphyllus with schistosomicidal properties
por: Rocha, Jefferson A., et al.
Publicado: (2018)

Pre-clinical Pharmacokinetic and Metabolomic Analyses of Isorhapontigenin, a Dietary Resveratrol Derivative
por: Dai, Yu, et al.
Publicado: (2018)

In Vivo Anti-Leukemia, Quantum Chemical Calculations and ADMET Investigations of Some Quaternary and Isothiouronium Surfactants
por: El-Henawy, Ahmed A., et al.
Publicado: (2013)

Quantum Chemical Calculation for Intermolecular Interactions of Alginate Dimer-Water Molecules
por: Anugrah, Daru Seto Bagus, et al.
Publicado: (2022)

Molecular docking and ADMET analysis of hydroxamic acids as HDAC2 inhibitors
por: Alsawalha, Murad, et al.
Publicado: (2019)

Isorhapontigenin protects against doxorubicin-induced cardiotoxicity via increasing YAP1 expression
por: Wang, Panxia, et al.
Publicado: (2021)

Synthesis, characterization, antibacterial activity of thiosemicarbazones derivatives and their computational approaches: Quantum calculation, molecular docking, molecular dynamic, ADMET, QSAR
por: Alam, Mahbub, et al.
Publicado: (2023)

A Stilbenoid Isorhapontigenin as a Potential Anti-Cancer Agent against Breast Cancer through Inhibiting Sphingosine Kinases/Tubulin Stabilization
por: Subedi, Lalita, et al.
Publicado: (2019)

Molecular docking, QSAR and ADMET studies of withanolide analogs against breast cancer
por: Yadav, Dharmendra K, et al.
Publicado: (2017)

Alkylated benzimidazoles: Design, synthesis, docking, DFT analysis, ADMET property, molecular dynamics and activity against HIV and YFV
por: Srivastava, Ritika, et al.
Publicado: (2020)

A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energy
por: Jiménez-Grávalos, Fernando, et al.
Publicado: (2021)

Antibacterial, Anticandidal, and Antibiofilm Potential of Fenchone: In Vitro, Molecular Docking and In Silico/ADMET Study
por: Ahmad, Wasim, et al.
Publicado: (2022)

Homology modeling, docking, and ADMET studies of benzoheterocyclic 4-aminoquinolines analogs as inhibitors of Plasmodiumfalciparum
por: Ibrahim, Zakari Y., et al.
Publicado: (2023)

Synthesis of novel cytotoxic tetracyclic acridone derivatives and study of their molecular docking, ADMET, QSAR, bioactivity and protein binding properties
por: Veligeti, Rajkumar, et al.
Publicado: (2020)

Synthesis, Molecular Docking Studies and In Silico ADMET Screening of New Heterocycles Linked Thiazole Conjugates as Potent Anti-Hepatic Cancer Agents
por: Rashdan, Huda R. M., et al.
Publicado: (2021)

Administration of the Resveratrol Analogues Isorhapontigenin and Heyneanol-A Protects Mice Hematopoietic Cells against Irradiation Injuries
por: Wang, Hui, et al.
Publicado: (2014)

A Theoretical Study on the Antioxidant Activity of Piceatannol and Isorhapontigenin Scavenging Nitric Oxide and Nitrogen Dioxide Radicals
por: Lu, Yang, et al.
Publicado: (2017)

FP-ADMET: a compendium of fingerprint-based ADMET prediction models
por: Venkatraman, Vishwesh
Publicado: (2021)

Surface enhanced Raman scattering investigation of tecovirimat on silver, gold and platinum loaded silica nanocomposites: Theoretical analysis (DFT) and molecular modeling
por: G F, Nivetha, et al.
Publicado: (2023)

Structure based pharmacophore modeling, virtual screening, molecular docking and ADMET approaches for identification of natural anti-cancer agents targeting XIAP protein
por: Opo, Firoz A. Dain Md, et al.
Publicado: (2021)

2D-QSAR, molecular docking, drug-likeness, and ADMET/pharmacokinetic predictions of some non-small cell lung cancer therapeutic agents
por: Ibrahim, M.T., et al.
Publicado: (2022)

Study of novel triazolo-benzodiazepine analogues as antidepressants targeting by molecular docking and ADMET properties prediction
por: Belhassan, Assia, et al.
Publicado: (2019)

Pyrazole, imidazole and triazole: In silico, docking and ADMET studies against SARS-CoV-2
por: Mohamed, Mounir, et al.
Publicado: (2023)

Piceatannol and Its Metabolite, Isorhapontigenin, Induce SIRT1 Expression in THP-1 Human Monocytic Cell Line
por: Kawakami, Shinpei, et al.
Publicado: (2014)

Modeling Physico-Chemical ADMET Endpoints with Multitask Graph Convolutional Networks
por: Montanari, Floriane, et al.
Publicado: (2019)

Visible light-driven photocatalysts, quantum chemical calculations, ADMET-SAR parameters, and DNA binding studies of nickel complex of sulfadiazine
por: Pandya, Sachin B., et al.
Publicado: (2023)

Synthesis, Identification, Computer-Aided Docking Studies, and ADMET Prediction of Novel Benzimidazo-1,2,3-triazole Based Molecules as Potential Antimicrobial Agents
por: Rashdan, Huda R. M., et al.
Publicado: (2021)

Virtual screening, Docking, ADMET and System Pharmacology studies on Garcinia caged Xanthone derivatives for Anticancer activity
por: Alam, Sarfaraz, et al.
Publicado: (2018)

Anti-COVID-19 terpenoid from marine sources: A docking, admet and molecular dynamics study
por: Sepay, Nayim, et al.
Publicado: (2021)

In silico ADMET and molecular docking study on searching potential inhibitors from limonoids and triterpenoids for COVID-19
por: Vardhan, Seshu, et al.
Publicado: (2020)

Xanthene based hybrid analogues to inhibit protease of novel corona Virus: Molecular docking and ADMET studies
por: Kumar Vishvakarma, Vijay, et al.
Publicado: (2020)

Molecular quantum electrodynamics: long-range intermolecular interactions
por: Salam, Akbar
Publicado: (2010)

Quantum-Chemical Quasi-Docking for Molecular Dynamics Calculations
por: Sulimov, Alexey, et al.
Publicado: (2022)

Author Correction: Structure based pharmacophore modeling, virtual screening, molecular docking and ADMET approaches for identification of natural anti-cancer agents targeting XIAP protein
por: Opo, Firoz A. Dain Md, et al.
Publicado: (2021)

Cannot write session to /tmp/vufind_sessions/sess_bhbubkrnvmq2et7jontt0g58kp