相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Solvent potential effects (topological aspects, electron excitation), spectral characterization and biological attributes of NLO active 1-(2,4-dinitrophenyl)-2-((E)-3-phenylallylidene) hydrazine: Multiple anti tuberculosis agent
J. N. Cheerlin Mishma et al.
JOURNAL OF MOLECULAR LIQUIDS (2023)
Quantum computational, spectroscopic investigations on N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide by DFT/TD-DFT with different solvents, molecular docking and drug-likeness researches
Necmi Dege et al.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS (2022)
Theoretical spectroscopic electronic elucidation with different solvents (IEFPCM model), biological assessment and molecular docking studies on Moroxydine-Antiviral drug agent
M. Vennila et al.
JOURNAL OF MOLECULAR LIQUIDS (2022)
Theoretical structural analysis (FT-IR, FT-R), solvent effect on electronic parameters NLO, FMO, NBO, MEP, UV (IEFPCM model), Fukui function evaluation with pharmacological analysis on methyl nicotinate
M. Vennila et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2022)
Experimental spectroscopic, molecular structure, electronic solvation, biological prediction and topological analysis of 2, 4, 6-tri (propan-2-yl) benzenesulfonyl chloride: An antidepressant agent
A. Jeelani et al.
JOURNAL OF MOLECULAR LIQUIDS (2022)
Intermolecular hydrogen bonds interactions in water clusters of ammonium sulfamate: FTIR, X-ray diffraction, AIM, DFT, RDG, ELF, NBO analysis
Aleksandr S. Kazachenko et al.
JOURNAL OF MOLECULAR LIQUIDS (2021)
Tailoring, structural elucidation, DFT calculation, DNA interaction and pharmaceutical applications of some aryl hydrazone Mn(II), Cu(II) and Fe(III) complexes
Ahmed M. Abu-Dief et al.
JOURNAL OF MOLECULAR STRUCTURE (2021)
Induced magnetic states upon electron-hole injection at B and N sites of hexagonal boron nitride bilayer: A density functional theory study
B. Chettri et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2021)
Molecular structure, spectroscopic (FT-IR, FT-Raman, NMR), HOMO-LUMO, chemical reactivity, AIM, ELF, LOL and Molecular docking studies on 1-Benzyl-4-(N-Boc-amino)piperidine
S. Janani et al.
JOURNAL OF MOLECULAR STRUCTURE (2021)
Molecular structure determination, Bioactivity score, Spectroscopic and Quantum computational studies on (E)-N′-(4-Chlorobenzylidene)-2-(napthalen-2-yloxy) acetohydrazide
A. Jeelani et al.
JOURNAL OF MOLECULAR STRUCTURE (2021)
DFT, NBO, HOMO-LUMO, NCI, stability, Fukui function and hole-Electron analyses of tolcapone
Antony Danish Isravel et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2021)
Structural, Electronic and NLO Properties of 6-aminoquinoline: A DFT/TD-DFT Study
Nupur Pandey et al.
JOURNAL OF FLUORESCENCE (2021)
Validation of potential energy distribution by VEDA in vibrational assignment some of β-diketones; comparison of theoretical predictions and experimental vibration shifts upon deutration
Vahidreza Darugar et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2021)
Synthesis, characterization and DFT calculations of linear and NLO properties of novel (Z)-5-benzylidene-3-N(4-methylphenyl)-2-thioxothiazolidin-4-one
T. Bensafi et al.
JOURNAL OF SULFUR CHEMISTRY (2021)
Fsp(3): A new parameter for drug-likeness
Wenxiu Wei et al.
DRUG DISCOVERY TODAY (2020)
Crystal structure, Hirshfeld surface and DFT based NBO, NLO, ECT and MEP of benzothiazole based hydrazone
Kiran Singh et al.
CHEMICAL PHYSICS (2020)
Vibrational spectroscopic, NBO, AIM, and multiwfn study of tectorigenin: A DFT approach
Seema Shukla et al.
JOURNAL OF MOLECULAR STRUCTURE (2020)
Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies
M. Habib Rahuman et al.
HELIYON (2020)
DFT studies on vibrational and electronic spectra, HOMO-LUMO, MEP, HOMA, NBO and molecular docking analysis of benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate
Mohammad Abdul Mumit et al.
JOURNAL OF MOLECULAR STRUCTURE (2020)
Synthesis and Antiproliferative Activity of Hybrid Peptides for Ovarian and Prostate Cancer
Timothy A. Kristedja et al.
INTERNATIONAL JOURNAL OF PEPTIDE RESEARCH AND THERAPEUTICS (2019)
Synthesis, characterization, spectroscopic studies, DFT and molecular docking analysis of N4, N4′-dibutyl-3, 3′-diaminobenzidine
Veeraragavan Vijayakumar et al.
JOURNAL OF MOLECULAR STRUCTURE (2019)
DFT, molecular docking and experimental FT-IR, FT-Raman, NMR inquisitions on 4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methylpyrimidin-5-amine: Alpha-2-imidazoline receptor agonist antihypertensive agent
S. Aayisha et al.
JOURNAL OF MOLECULAR STRUCTURE (2019)
Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach
Christina Susan Abraham et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2019)
Electrochemical treatment of anti-cancer drug carboplatin on mixed-metal oxides and boron doped diamond electrodes: Density functional theory modelling and toxicity evaluation
Sibel Barisci et al.
JOURNAL OF HAZARDOUS MATERIALS (2018)
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
Antoine Daina et al.
SCIENTIFIC REPORTS (2017)
Computational approaches to find the active binding sites of biological targets against busulfan
T. Karthick et al.
JOURNAL OF MOLECULAR MODELING (2016)
Exploring the Synthesis and Anticancer Potential of L-tyrosine-platinum(II) Hybrid Molecules
Caroline Descoteaux et al.
MEDICINAL CHEMISTRY (2015)
NBO, HOMO-LUMO, UV, NLO, NMR and vibrational analysis of veratrole using FT-IR, FT-Raman, FT-NMR spectra and HF-DFT computational methods
A. Suvitha et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2015)
Initial Psychometric Evaluation of the Moral Injury Questionnaire-Military Version
Joseph M. Currier et al.
CLINICAL PSYCHOLOGY & PSYCHOTHERAPY (2015)
Synthesis, in vitro antimicrobial, anticancer evaluation and QSAR studies of N′-(substituted)-4-(butan-2-lideneamino)benzohydrazides
Mahak Saini et al.
ARABIAN JOURNAL OF CHEMISTRY (2014)
Smart nanocarrier from norbornene based triblock copolymers for the sustained release of multi-cancer drugs
Vijayakameswara N. Rao et al.
RSC ADVANCES (2014)
Simple and accurate correlation of experimental redox potentials and DFT-calculated HOMO/LUMO energies of polycyclic aromatic hydrocarbons
Dalvin D. Mendez-Hernandez et al.
JOURNAL OF MOLECULAR MODELING (2013)
Spectroscopic studies (FTIR, FT-Raman and UV), potential energy surface scan, normal coordinate analysis and NBO analysis of (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl) piperidine-3,4,5-triol by DFT methods
E. Isac Paulraj et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2013)
DFT: B3LYP/6-311G (d, p) vibrational analysis of bis-(diethyldithiocarbamate)zinc(II) and natural bond orbitals
A. C. Costa et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2013)
Vibrational spectral investigation and natural bond orbital analysis of pharmaceutical compound 7-Amino-2,4-dimethylquinolinium formate - DFT approach
D. M. Suresh et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2013)
Synthesis and Evaluation of a Selective Fluorogenic Pup Derived Assay Reagent for Dop, a Potential Drug Target in Mycobacterium tuberculosis
Remco Merkx et al.
CHEMBIOCHEM (2012)
Multiwfn: A multifunctional wavefunction analyzer
Tian Lu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
The good, the bad and the twisted: a survey of ligand geometry in protein crystal structures
John Liebeschuetz et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2012)
Synthesis, Anticancer Activities, and Cellular Uptake Studies of Lipophilic Derivatives of Doxorubicin Succinate
Bhupender S. Chhikara et al.
JOURNAL OF MEDICINAL CHEMISTRY (2012)
Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H, UV) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 4-[(4-aminobenzene) sulfonyl] aniline by ab initio HF and density functional method
S. Muthu et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2012)
Non-covalent interaction via the reduced density gradient: Independent atom model vs experimental multipolar electron densities
Gabriele Saleh et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2012)
Effect of Glycine Substitution on Fmoc-Diphenylalanine Self-Assembly and Gelation Properties
Claire Tang et al.
LANGMUIR (2011)
Biological Evaluation of a Novel Doxorubicin-Peptide Conjugate for Targeted Delivery to EGF Receptor-Overexpressing Tumor Cells
Shibin Ai et al.
MOLECULAR PHARMACEUTICS (2011)
Palladium-catalyzed, asymmetric Baeyer-Villiger oxidation of prochiral cyclobutanones with PHOX ligands
Kimberly S. Petersen et al.
TETRAHEDRON (2011)
Lipophilicity in drug discovery
Michael J. Waring
EXPERT OPINION ON DRUG DISCOVERY (2010)
Revealing Noncovalent Interactions
Erin R. Johnson et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Density functional theory, restricted Hartree-Fock simulations and vibrational spectroscopic studies of nicorandil
R. Meenakshi et al.
MOLECULAR SIMULATION (2010)
Localized-orbital locator (LOL) profiles of transition-metal hydride and dihydrogen complexes1,2
Heiko Jacobsen
CANADIAN JOURNAL OF CHEMISTRY (2009)
Density functional theory study of vibrational spectra, and assignment of fundamental modes of dacarbazine
S. Gunasekaran et al.
JOURNAL OF CHEMICAL SCIENCES (2008)
Density functional theory study of vibrational spectra, and assignment of fundamental vibrational modes of 1-bromo 4-fluoronaphthalene
V. Krishnakumar et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2008)
Comparison of DFT methods for molecular orbital eigenvalue calculations
Gang Zhang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
TD-DFT investigation of the UV spectra of pyranone derivatives
Julien Preat et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
FTIR, FT-Raman spectra and ab initio DFT vibrational analysis of 2-bromo-4-methyl-phenylamine
N Sundaraganesan et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2005)
DFT and experimental studies of the structure and vibrational spectra of curcumin
TM Kolev et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2005)
A DFT analysis of the vibrational spectra of nitrobenzene
J Clarkson et al.
JOURNAL OF MOLECULAR STRUCTURE (2003)
Drugs, leads, and drug-likeness: An analysis of some recently launched drugs
JR Proudfoot
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2002)
Solid-to-solid reaction of 2,4-dinitrophenylhydrazine with several aromatic aldehydes bearing electron-donating groups
B Szczesna et al.
SUPRAMOLECULAR CHEMISTRY (2001)
Drug-like properties and the causes of poor solubility and poor permeability
CA Lipinski
JOURNAL OF PHARMACOLOGICAL AND TOXICOLOGICAL METHODS (2000)