Cargando…

Exploring the molecular structure, vibrational spectroscopic, quantum chemical calculation and molecular docking studies of curcumin: A potential PI3K/AKT uptake inhibitor

The IUPAC name of curcumin is (1E, 6E)-1,7-Bis(4-hydroxy-3methoxyphenyl) hepta-1,6-e-3,5-dione (7B3M5D) and is characterized by spectroscopic profiling with FT-IR and FT-Raman spectra obtained both experimentally and theoretically. PED analysis was done for the confirmation of minimum energy obtaine...

Descripción completa

Detalles Bibliográficos
Autores principales:	Govindammal, M., Prasath, M., Kamaraj, S., Muthu, S., Selvapandiyan, M.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier 2021
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8056428/ https://www.ncbi.nlm.nih.gov/pubmed/33898809 http://dx.doi.org/10.1016/j.heliyon.2021.e06646

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)

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)

Exploring flexibility, intermolecular interactions and ADMET profiles of anti-influenza agent isorhapontigenin: A quantum chemical and molecular docking study
por: Bangaru, Sathya, et al.
Publicado: (2022)

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)

Vibrational spectroscopy, quantum computational and molecular docking studies on 2-chloroquinoline-3-carboxaldehyde
por: Saral, A., et al.
Publicado: (2021)

Synthesis, spectroscopic, DFT calculations, biological activity, SAR, and molecular docking studies of novel bioactive pyridine derivatives
por: Anwer, Kurls E., et al.
Publicado: (2023)

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

Spectroscopic, Thermodynamic and Molecular Docking Studies on Molecular Mechanisms of Drug Binding to Proteins
por: Wani, Tanveer A., et al.
Publicado: (2022)

Molecular docking analysis of curcumin analogues with COX-2
por: Sohilait, Mario Rowan, et al.
Publicado: (2017)

PES, molecular structure, spectroscopic (FT-IR, FT-Raman), electronic (UV-Vis, HOMO-LUMO), quantum chemical and biological (docking) studies on a potent membrane permeable inhibitor: dibenzoxepine derivative
por: Sevvanthi, S., et al.
Publicado: (2020)

Interaction of repaglinide with bovine serum albumin: Spectroscopic and molecular docking approaches
por: Pawar, Suma K., et al.
Publicado: (2019)

Elucidation of DNA-Eltrombopag Binding: Electrochemical, Spectroscopic and Molecular Docking Techniques
por: Cheraghi, Somaye, et al.
Publicado: (2023)

Molecular docking and dynamics studies of curcumin with COVID-19 proteins
por: Suravajhala, Renuka, et al.
Publicado: (2021)

Efficiently Calculating Anharmonic Frequencies of Molecular Vibration by Molecular Dynamics Trajectory Analysis
por: Wang, Shaoqing
Publicado: (2019)

Structural, vibrational, electronic properties, hirshfeld surface analysis topological and molecular docking studies of N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide
por: Janani, S., et al.
Publicado: (2021)

Spectroscopic (FT-IR, FT-Raman) investigation, topology (ESP, ELF, LOL) analyses, charge transfer excitation and molecular docking (dengue, HCV) studies on ribavirin
por: Rizwana B., Fathima, et al.
Publicado: (2018)

Spectroscopic and Molecular Docking Investigation on the Noncovalent Interaction of Lysozyme with Saffron Constituent “Safranal”
por: Ali, Mohd. Sajid, et al.
Publicado: (2020)

Characterization of the Interactions between Minocycline Hydrochloride and Trypsin with Spectroscopic and Molecular Docking Technology
por: Wang, Xiaoxia, et al.
Publicado: (2023)

Exploring the molecular interaction of mebendazole with bovine serum albumin using multi-spectroscopic approaches and molecular docking
por: El Gammal, Reem N., et al.
Publicado: (2022)

Interaction between Curcumin and β-Casein: Multi-Spectroscopic and Molecular Dynamics Simulation Methods
por: Zhao, Ruichen, et al.
Publicado: (2021)

Insights from the molecular docking of curcumin to the virulent factors of Helicobacter pylori
por: Srivastava, Akhileshwar Kumar, et al.
Publicado: (2015)

A comparative molecular docking study of curcumin and methotrexate to dihydrofolate reductase
por: Hobani, Yahya, et al.
Publicado: (2017)

Exploring the Mechanism of Curcumin on Retinoblastoma Based on Network Pharmacology and Molecular Docking
por: Wu, Chengfu, et al.
Publicado: (2022)

Study of Interactions of an Anticancer Drug Neratinib With Bovine Serum Albumin: Spectroscopic and Molecular Docking Approach
por: Wani, Tanveer A., et al.
Publicado: (2018)

Molecular docking analysis of stevioside with Akt and PPARγ
por: Deenadayalan, Abilasha, et al.
Publicado: (2021)

Pyridine Derivatives as Potential Inhibitors for Coronavirus SARS-CoV-2: A Molecular Docking Study
por: Karthick, Kamaraj, et al.
Publicado: (2023)

Investigation of the Interaction of Naringin Palmitate with Bovine Serum Albumin: Spectroscopic Analysis and Molecular Docking
por: Zhang, Xia, et al.
Publicado: (2013)

Study on the interaction of paeoniflorin with human serum albumin (HSA) by spectroscopic and molecular docking techniques
por: Xu, Liang, et al.
Publicado: (2017)

Spectroscopic and Molecular Docking Studies of the in Vitro Interaction between Puerarin and Cytochrome P450
por: Shao, Jiangjuan, et al.
Publicado: (2014)

Characterization of interaction between scoparone and bovine serum albumin: spectroscopic and molecular docking methods
por: Cao, Xiangyu, et al.
Publicado: (2018)

Insights into the Inhibitory Mechanism of Viniferifuran on Xanthine Oxidase by Multiple Spectroscopic Techniques and Molecular Docking
por: Yang, Yaxin, et al.
Publicado: (2022)

Synthesis, DFT Analyses, Antiproliferative Activity, and Molecular Docking Studies of Curcumin Analogues
por: Ahsan, Mohamed Jawed, et al.
Publicado: (2022)

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)

Molecular Interaction of Amino Acid-Based Gemini Surfactant with Human Serum Albumin: Tensiometric, Spectroscopic, and Molecular Docking Study
por: Aslam, Jeenat, et al.
Publicado: (2019)

Digital quantum simulation of molecular vibrations
por: McArdle, Sam, et al.
Publicado: (2019)

Postprocessing of molecular docking poses using binding free energy calculations
por: Wichapong, Kanin, et al.
Publicado: (2012)

A Study of the Interaction of Bovine Hemoglobin with Synthetic Dyes Using Spectroscopic Techniques and Molecular Docking
por: Kamaljeet,, et al.
Publicado: (2017)

Calcium Binding Mechanism of Soybean Peptide with Histidine Alteration by Molecular Docking Analysis and Spectroscopic Methods
por: Gan, Jing, et al.
Publicado: (2022)

The Effect of Glucose on the Interaction of Bisphenol A and Bovine Hemoglobin Characterized by Spectroscopic and Molecular Docking Techniques
por: Li, Xianheng, et al.
Publicado: (2023)

Azaphenantherene derivatives as inhibitor of SARS CoV-2 M(pro): Synthesis, physicochemical, quantum chemical and molecular docking analysis
por: Venkateshan, M., et al.
Publicado: (2020)

Cannot write session to /tmp/vufind_sessions/sess_23ck2bikpssmq6e96u465c7o8m