Cargando…

DFT and molecular docking investigations of oxicam derivatives

The organic molecule tenoxicam and similar derivatives, piroxicam and isoxicam have been studied by quantum chemical theory (DFT), FT-Raman and FT-IR. By FMOs energies the charge transfer inside the molecules are obtained. The UV-Vis spectra of the compounds are simulated to study the electronic tra...

Descripción completa

Detalles Bibliográficos
Autores principales:	Mary, Y.Shyma, Mary, Y.Sheena, Resmi, K.S., Thomas, Renjith
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier 2019
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6667822/ https://www.ncbi.nlm.nih.gov/pubmed/31388594 http://dx.doi.org/10.1016/j.heliyon.2019.e02175

Ejemplares similares

Detailed quantum mechanical, molecular docking, QSAR prediction, photovoltaic light harvesting efficiency analysis of benzil and its halogenated analogues
por: Mary, Y. Shyma, et al.
Publicado: (2019)

Conformational analysis and quantum descriptors of two new imidazole derivatives by experimental, DFT, AIM, molecular docking studies and adsorption activity on graphene
por: Kumar, Veena S., et al.
Publicado: (2020)

Leucocytoclastic vasculitis due to Oxicam
por: Bounniyt, Hafsae, et al.
Publicado: (2017)

Experimental spectra, electronic properties (liquid and gaseous phases) and activity against SARS-CoV-2 main protease of Fluphenazine dihydrochloride: DFT and MD simulations
por: Al-Otaibi, Jamelah S., et al.
Publicado: (2022)

Interaction of Oxicam Derivatives with the Artificial Models of Biological Membranes—Calorimetric and Fluorescence Spectroscopic Study
por: Maniewska, Jadwiga, et al.
Publicado: (2022)

Blood Glutathione Peroxidase Activity in Patients with Osteoarthritis Treated with Oxicams
por: AMZOIU, D.C., et al.
Publicado: (2016)

Conformational profile, vibrational assignments, NLO properties and molecular docking of biologically active herbicide1,1-dimethyl-3-phenylurea
por: Haruna, K., et al.
Publicado: (2019)

Synthesis and investigation of anti-COVID19 ability of ferrocene Schiff base derivatives by quantum chemical and molecular docking
por: Abbas, Ghulam, et al.
Publicado: (2022)

DFT and molecular docking study of chloroquine derivatives as antiviral to coronavirus COVID-19
por: Noureddine, Olfa, et al.
Publicado: (2021)

Modulating Properties of Piroxicam, Meloxicam and Oxicam Analogues against Macrophage-Associated Chemokines in Colorectal Cancer
por: Lewandowska, Paulina, et al.
Publicado: (2021)

An In Silico investigation for acyclovir and its derivatives to fight the COVID-19: Molecular docking, DFT calculations, ADME and td-Molecular dynamics simulations
por: Babu Singh, Madhur, et al.
Publicado: (2022)

Theoretical Investigation by DFT and Molecular Docking of Synthesized Oxidovanadium(IV)-Based Imidazole Drug Complexes as Promising Anticancer Agents
por: Basaleh, Amal S., et al.
Publicado: (2022)

Chemosensing Properties of Coumarin Derivatives: Promising Agents with Diverse Pharmacological Properties, Docking and DFT Investigation
por: Al-Hazmy, Sadeq M., et al.
Publicado: (2022)

Investigation of Some Antiviral N-Heterocycles as COVID 19 Drug: Molecular Docking and DFT Calculations
por: Hagar, Mohamed, et al.
Publicado: (2020)

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

Oxicam-type non-steroidal anti-inflammatory drugs inhibit NPR1-mediated salicylic acid pathway
por: Ishihama, Nobuaki, et al.
Publicado: (2021)

Design, synthesis, molecular docking and DFT studies on novel melatonin and isatin based azole derivatives
por: Saini, Keshav Kumar, et al.
Publicado: (2023)

Biological perspective of thiazolide derivatives against Mpro and MTase of SARS-CoV-2: Molecular docking, DFT and MD simulation investigations
por: Rasool, Nouman, 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)

New thiazole, pyridine and pyrazole derivatives as antioxidant candidates: synthesis, DFT calculations and molecular docking study
por: Kaddouri, Yassine, et al.
Publicado: (2020)

DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-phenylpyrimidine
por: Celik, Sibel
Publicado: (2023)

Pharmacokinetics and drug-likeness of antidiabetic flavonoids: Molecular docking and DFT study
por: Bitew, Mamaru, et al.
Publicado: (2021)

Fluorinated derivatives of tetrahydroaltersolanol molecule on COVID-19, HIV, and HTLV protease by DFT and molecular docking approaches
por: Azadparvar, Maliheh, et al.
Publicado: (2022)

Cu (II)-catalyzed: synthesis of imidazole derivatives and evaluating their larvicidal, antimicrobial activities with DFT and molecular docking studies
por: Mullaivendhan, Janani, et al.
Publicado: (2023)

Antioxidant activity of novel nitrogen scaffold with docking investigation and correlation of DFT stimulation
por: Shalaby, Mona A., et al.
Publicado: (2023)

Synthesis, DFT Studies, Molecular Docking and Biological Activity Evaluation of Thiazole-Sulfonamide Derivatives as Potent Alzheimer’s Inhibitors
por: Khan, Shoaib, et al.
Publicado: (2023)

L-Arginine/Nitric Oxide Pathway Is Altered in Colorectal Cancer and Can Be Modulated by Novel Derivatives from Oxicam Class of Non-Steroidal Anti-Inflammatory Drugs
por: Krzystek-Korpacka, Małgorzata, et al.
Publicado: (2020)

Synthesis, Spectroscopic Characterization, Biocidal evaluation Molecular Docking & DFT Investigation of 16-18 membered Macrocyclic Complexes of Cobalt (II)
por: Subhash, et al.
Publicado: (2022)

Pyridyl thiosemicarbazide: synthesis, crystal structure, DFT/B3LYP, molecular docking studies and its biological investigations
por: Abu-Melha, Sraa
Publicado: (2018)

Strychnos alkaloids: total synthesis, characterization, DFT investigations, and molecular docking with AChE, BuChE, and HSA
por: Uludag, Nesimi, et al.
Publicado: (2022)

Molecular structures, chemical descriptors, and pancreatic lipase (1LPB) inhibition by natural products: a DFT investigation and molecular docking prediction
por: Allal, Hamza, et al.
Publicado: (2023)

Thiosemicarbazide functionalized carbon quantum dots as a fluorescent probe for the determination of some oxicams: application to dosage forms and biological fluids
por: El Sharkasy, Mona E., et al.
Publicado: (2022)

X-ray Crystallography, DFT Calculations and Molecular Docking of Indole-Arylpiperazine Derivatives as α(1A)-Adrenoceptor Antagonists
por: Xu, Wei, et al.
Publicado: (2015)

Synthesis, Anticancer, Antioxidant, Anti-Inflammatory, Antimicrobial Activities, Molecular Docking, and DFT Studies of Sultams Derived from Saccharin
por: Al-Fayez, Nourah, et al.
Publicado: (2022)

Novel 1,2,3-Triazole-Based Benzothiazole Derivatives: Efficient Synthesis, DFT, Molecular Docking, and ADMET Studies
por: Mirjafary, Zohreh, et al.
Publicado: (2022)

Synthesis, DFT Analysis, and Evaluation of Antibacterial and Antioxidant Activities of Sulfathiazole Derivatives Combined with In Silico Molecular Docking and ADMET Predictions
por: Samuel, Yoseph, et al.
Publicado: (2021)

Synthesis, spectroscopic investigation, molecular docking, ADME/T toxicity predictions, and DFT study of two trendy ortho vanillin-based scaffolds
por: Majumdar, Dhrubajyoti, et al.
Publicado: (2023)

Tropinone-Derived Alkaloids as Potent Anticancer Agents: Synthesis, Tyrosinase Inhibition, Mechanism of Action, DFT Calculation, and Molecular Docking Studies
por: Piechowska, Katarzyna, et al.
Publicado: (2020)

Investigation of embelin synthetic hybrids as potential COVID-19 and COX inhibitors: Synthesis, spectral analysis, DFT calculations and molecular docking studies
por: Mathada, Basavarajaiah Suliphuldevara, et al.
Publicado: (2023)

Exploring novel fluorine-rich fuberidazole derivatives as hypoxic cancer inhibitors: Design, synthesis, pharmacokinetics, molecular docking, and DFT evaluations
por: Taj, Muhammad Babar, et al.
Publicado: (2023)

Cannot write session to /tmp/vufind_sessions/sess_mdfn8ojls5el9f09ech6tcbfdf