Investigation on vibrational spectral activity and theoreticalcomputation of an anticancer drug 1-(p-toluenesulfonyl) imidazole (original) (raw)
Vibrational spectra and DFT study of anti-cancer active molecule 2-(4-Bromophenyl)-1H-benzimidazole by normal coordinate analysis
Naghmana Rashid
Spectrochimica Acta Part A: Molecular and …, 2010
View PDFchevron_right
Vibrational Spectroscopy, Quantum Computational and Molecular Docking Studies on 2-[(1H-Benzimidazol-1-yl)-methyl]benzoic Acid
Ayesha A N I M A T O R Fatima
Crystals, 2022
View PDFchevron_right
Spectroscopic analysis and molecular docking of imidazole derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations
Mossaraf Hossain
Journal of Molecular Structure, 2018
View PDFchevron_right
Structural and vibrational studies of the potential anticancer agent, 5-difluoromethyl-1,3,4-thiadiazole-2-amino by DFT calculations
María Florencia Ladetto
Computational and Theoretical Chemistry, 2013
View PDFchevron_right
Molecular Structure, Vibrational Spectra and theoretical HOMO-LUMO analysis of (E)-3, 5-dimethyl-1-phenyl-4-(p-tolyldiazenyl)-1H-pyrazole by DFT Method
Sunil L Dhonnar
View PDFchevron_right
Vibrational spectroscopic analysis, molecular dynamics simulations and molecular docking study of 5-nitro-2-phenoxymethyl benzimidazole
Gözde Yalçın
Journal of Molecular Structure, 2017
View PDFchevron_right
Experimental FT-IR, Laser-Raman and DFT spectroscopic analysis of a potential chemotherapeutic agent 6-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
Fatih Ucun, Ali El-Emam
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014
View PDFchevron_right
Theoretical Investigation by DFT and Molecular Docking of Synthesized Oxidovanadium(IV)-Based Imidazole Drug Complexes as Promising Anticancer Agents
Najlaa AL-Radadi
Molecules
View PDFchevron_right
Quantum chemical vibrational study, molecular property, FTIR, FT-Raman spectra, NBO, HOMO–LUMO energies and thermodynamic properties of 1-methyl-2-phenyl benzimidazole
V BALACHANDRAN
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014
View PDFchevron_right
Spectroscopic and electronic structure calculation of a potential chemotherapeutic agent 5-propyl-6-(p-tolylsulfanyl)pyrimidine-2,4(1H,3H)-dione using first principles
Ali El-Emam
Journal of Molecular Structure, 2015
View PDFchevron_right
Normal Vibrational Mode Analysis and Assignment of Benzimidazole by ab Initio and Density Functional Calculations and Polarized Infrared and Raman Spectroscopy
Mohamed Morsy
Journal of Physical Chemistry A, 2002
View PDFchevron_right
Theoretical and vibrational study of N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)-quinazolin-4-amine (gefitinib)
Talat ÖZPOZAN
Journal of Molecular Structure, 2015
View PDFchevron_right
Computational Vibrational Spectroscopy of Hydrophilic Drug Irinotecan
Ljupco Pejov
2016
View PDFchevron_right
Vibrational Spectral Analysis on FT-IR, FT- Raman, 1 H & 13 C NMR and UV-Visible using Density Functional Theory (DFT) investigation: Docking and Antibacterial Studies of 4- Carboxyphenylboronic acid
Dr. Sundari Sadayappan
International Journal of Research and Analytical Reviews (IJRAR), 2018
View PDFchevron_right
Molecular structure, vibrational and electronic properties of 4-Phenyl-3H-1,3-thiazol-2-ol using density functional theory and comparison of drug efficacy of keto and enol forms by QSAR analysis
Onkar Prasad, Alok Sachan
2014
View PDFchevron_right
Density functional theory calculations, vibration spectral analysis and molecular docking of the antimicrobial agent 6-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-{[2-(morpholin-4-yl)ethyl] sulfanyl}pyrimidin-4(3H)-one
Reem Al-wabli
Open Chemistry, 2018
View PDFchevron_right
Molecular structure, vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 2-aminobenzimidazole
Mehmet ÇINAR
Spectrochimica Acta Part A-molecular and Biomolecular Spectroscopy, 2011
View PDFchevron_right
A combined theoretical and experimental study on the structure, vibrational, and electronic properties of antiparkinsonian drug safinamide
Cesar Catalan
SN applied sciences, 2020
View PDFchevron_right
Structure, Electronic And Vibrational Study of 7-Methyl-2,3-Dihydro-(1,3)Thiazolo(3,2-A) Pyrimidin-5-One by Using Density Functional Theory
Bhawani Joshi
Journal of Institute of Science and Technology, 2018
View PDFchevron_right
Normal coordinate analysis and vibrational spectroscopy (FT-IR and FT-Raman) studies of 5-methyl-N-[4-(trifluoromethyl) phenyl]-isoxazole-4-carboxamide using density functional method
antonio hernanz
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014
View PDFchevron_right
Theoretical DFT, vibrational and structural characterization of 1-propenyl-2-methylbenzimidazole and its isomers
Ricardo Infante-castillo
Journal of Molecular Structure, 2008
View PDFchevron_right
Vibrational spectroscopic (FT-IR and FT-Raman) studies, HOMO-LUMO, NBO analysis and MEP of 6-methyl-1-({[(2E)-2-methyl-3-phenyl-prop-2-en-1-yl]oxy}methyl)-1,2,3,4-tetra-hydroquinazoline-2,4-dione, a potential chemotherapeutic agent, using density functional methods
Ali El-Emam
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2015
View PDFchevron_right
DFT Study on the Electronic Properties, Spectroscopic Profile, and Biological Activity of 2-Amino-5-trifluoromethyl-1,3,4-thiadiazole with Anticancer Properties
Leena Sinha
ACS Omega
View PDFchevron_right
Vibrational Spectroscopic Studies (FT-IR, FT-Raman, UV) and Molecular Docking Analysis of Ebilfumin Drugs with Quantum Chemical Calculations
International Journal of Advanced Science and Engineering (IJASE)
View PDFchevron_right
Vibrational and DFT study of 5-(3-pyridyl-methylidene)-thiazolidine-2-thione-4-one
Maria Baias
Vibrational …, 2008
View PDFchevron_right
Theoretical Study of Structures and Spectra of Small Anticancer Drugs: Fluorouracil, Hydroxyurea, and Tirapazamine
delano chong
Journal of the Chinese Chemical Society, 2015
View PDFchevron_right
Spectroscopic investigations and molecular docking study of 3-(1H-imidazol-1-yl)-1-phenylpropan-1-one, a potential precursor to bioactive agents
Ali El-Emam
Journal of Molecular Structure, 2016
View PDFchevron_right
Experimental and theoretical investigation of the molecular and electronic structure of anticancer drug camptothecin
Vincent Aroulmoji
Spectrochimica Acta Part A-molecular and Biomolecular Spectroscopy, 2011
View PDFchevron_right
Quantum chemical computational methods have proved to be an essential tool for interpreting and predicting the vibrational spectra
Dr.k sambath kumar
View PDFchevron_right