Observations into the reactivity, docking, DFT, and MD simulations of fludarabine and clofarabine in various solvents

Structural, Spectral, Molecular Docking, and Molecular Dynamics Simulations of Phenylthiophene-2-Carboxylate Compounds as Potential Anticancer Agents

(2023) P. Vennila et al.   POLYCYCLIC AROMATIC COMPOUNDS

Spectroscopic, structural, and intermolecular interactions of 4-(2-hydroxy-3-methoxybenzylideneamino)-N-(5-methylisoxazol-3-yl)benzenesulfonamide enol-imine and keto-amine isomers

(2023) Hitler Louis et al.   JOURNAL OF MOLECULAR STRUCTURE

Isolation, characterization, molecular electronic structure investigation, and in-silico modeling of the anti-inflammatory potency of trihydroxystilbene

(2022) Hitler Louis et al.   JOURNAL OF MOLECULAR STRUCTURE

Antispasmodic activity of novel 2,4-dichloroanilinium perchlorate hybrid material: X-ray crystallography, DFT studies and molecular docking approach

(2022) Emna Jaziri et al.   JOURNAL OF MOLECULAR STRUCTURE

Spectroscopic (UV–vis, FT-IR, FT-Raman, and NMR) analysis, structural benchmarking, molecular properties, and the in-silico cerebral anti-ischemic activity of 2-amino-6-ethoxybenzothiazole

(2022) Wilfred Emori et al.   JOURNAL OF MOLECULAR STRUCTURE

Identification and in-vitro analysis of potential proteasome inhibitors targeting PSMβ5 for multiple myeloma

(2022) Rohitash Yadav et al.   BIOMEDICINE & PHARMACOTHERAPY

Theoretical investigations of functionalization of graphene and ZnO monolayers with mercaptopurine at aqueous media: A dispersion-corrected DFT calculations and molecular dynamic simulations

(2022) Azadeh Aghahosseini et al.   JOURNAL OF MOLECULAR LIQUIDS

Insights into the reactivity properties, docking, DFT and MD simulations of orphenadrinium dihydrogen citrate in different solvents

(2022) Jamelah S.Al-Otaibi et al.   JOURNAL OF MOLECULAR LIQUIDS

Antihypotensive potency of p-synephrine: Spectral analysis, molecular properties and molecular docking investigation

(2022) Aniekan E. Owen et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, characterization, molecular docking and molecular dynamics simulations of benzamide derivatives as potential anti-ovarian cancer agents

(2022) G. Raja et al.   JOURNAL OF MOLECULAR STRUCTURE

Spectroscopic, reactivity analysis and docking studies of 3-(adamantan-1-yl)-4-(4-fluorophenyl)-1-[(4-phenylpiperazin-1-yl)methyl]-4,5-dihdyro-1H-1,2,4-triazole—5-thione: DFT and MD simulations

(2022) Jamelah S. Al-Otaibi et al.   JOURNAL OF MOLECULAR STRUCTURE

Spectroscopic, DFT study, and molecular docking investigation of N-(3-methylcyclohexyl)-2-phenylcyclopropane-1-carbohydrazide as a potential antimicrobial drug

(2022) Precious S. Idante et al.   JOURNAL OF THE INDIAN CHEMICAL SOCIETY

Molecular simulation investigations on interaction properties of the teriflunomide–chitosan complex in aqueous solution

(2022) Sepideh Tanreh et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Insight into the corrosion inhibition of novel macromolecular epoxy resin as highly efficient inhibitor for carbon steel in acidic mediums: Synthesis, characterization, electrochemical techniques, AFM/UV-Visible and computational investigations

(2021) R. Hsissou et al.   JOURNAL OF MOLECULAR LIQUIDS

Novel D-π-A phenothiazine and dibenzofuran organic dyes with simple structures for efficient dye-sensitized solar cells

(2021) K. Periyasamy et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY

On the usefulness of four in vitro methods in assessing the intraluminal performance of poorly soluble, ionisable compounds in the fasted state

(2021) Patrick J O'Dwyer et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Synthesis optimization, DFT and physicochemical study of chitosan sulfates

(2021) Aleksandr S. Kazachenko et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, spectroscopic characterization, molecular docking studies and DFT calculation of novel Mannich base 1-((4-ethylpiperazin-1-yl)(2-hydroxyphenyl)methyl)naphthalen-2-ol

(2021) P. Vennila et al.   JOURNAL OF MOLECULAR STRUCTURE

DFT, molecular docking and molecular dynamics simulation studies on some newly introduced natural products for their potential use against SARS-CoV-2

(2021) Taner Erdogan   JOURNAL OF MOLECULAR STRUCTURE

Machine‐learning scoring functions for structure‐based drug lead optimization

(2020) Hongjian Li et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

In silico toxicology: From structure-activity relationships towards deep learning and adverse outcome pathways

(2020) Jennifer Hemmerich et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

HIGHER ORDER IMMUNOGLOBULIN REPERTOIRE RESTRICTIONS IN CLL: THE ILLUSTRATIVE CASE OF STEREOTYPED SUBSETS #2 AND #169

(2020) Katerina Gemenetzi et al.   BLOOD

Fludarabine-Specific Molecular Interactions with Maltose-Modified Poly(propyleneimine) Dendrimer Enable Effective Cell Entry of the Active Drug Form: Comparison with Clofarabine

(2019) Michał Gorzkiewicz et al.   BIOMACROMOLECULES

Synthesis and physic-chemical properties of a novel chromate compound with potential biological applications, bis(2-phenylethylammonium) chromate(VI)

(2019) Sonia Trabelsi et al.   JOURNAL OF MOLECULAR STRUCTURE

Intermolecular interactions and molecular docking investigations on 4-methoxybenzaldehyde

(2018) Houcine Ghalla et al.   COMPUTATIONAL MATERIALS SCIENCE

Molecular dynamic simulations, ALIE surface, Fukui functions geometrical, molecular docking and vibrational spectra studies of tetra chloro p and m -xylene

(2018) G. Venkatesh et al.   JOURNAL OF MOLECULAR STRUCTURE

Does the intake of ethanol affect oral absorption of poorly soluble drugs?

(2018) Janneke Keemink et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

A phase I/II randomized trial of clofarabine or fludarabine added to idarubicin and cytarabine for adults with relapsed or refractory acute myeloid leukemia

(2017) Nicholas J. Short et al.   LEUKEMIA & LYMPHOMA

Force Field Development for Lipid Membrane Simulations

(2016) Alexander P. Lyubartsev et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

Spectroscopic investigation on cocrystal formation between adenine and fumaric acid based on infrared and Raman techniques

(2016) Yong Du et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Molecular Recognition of Azelaic Acid and Related Molecules with DNA Polymerase I Investigated by Molecular Modeling Calculations

(2016) Jakaria Shawon et al.   Interdisciplinary Sciences-Computational Life Sciences

Concomitant intake of alcohol may increase the absorption of poorly soluble drugs

(2015) Jonas H. Fagerberg et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Population pharmacokinetic/dynamic model of lymphosuppression after fludarabine administration

(2014) Jeannine S. McCune et al.   CANCER CHEMOTHERAPY AND PHARMACOLOGY

Why is the dual descriptor a more accurate local reactivity descriptor than Fukui functions?

(2014) Jorge Ignacio Martínez-Araya   JOURNAL OF MATHEMATICAL CHEMISTRY

Spectroscopic and molecular structure investigation of 2-furanacrylic acid monomer and dimer using HF and DFT methods

(2013) H. Ghalla et al.   JOURNAL OF MOLECULAR STRUCTURE

Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations

(2013) Jan Gerit Brandenburg et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the structural basis and design guidelines for type II topoisomerase-targeting anticancer drugs

(2013) Chyuan-Chuan Wu et al.   NUCLEIC ACIDS RESEARCH

Effects of solvent and substituent on the electronic absorption spectra of some substituted Schiff bases: A chemometrics study

(2012) Bahram Hemmateenejad et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Solvent effects on the structure-property relationship of anticonvulsant hydantoin derivatives: A solvatochromic analysis

(2011) Nemanja Trišović et al.   Chemistry Central Journal

Synergistic effects of combination with fludarabine and carboplatin depend on fludarabine-mediated inhibition of enhanced nucleotide excision repair in leukemia

(2011) Kazutaka Takagi et al.   INTERNATIONAL JOURNAL OF HEMATOLOGY

Spectroscopic Study of Solvent Effects on the Electronic Absorption Spectra of Flavone and 7-Hydroxyflavone in Neat and Binary Solvent Mixtures

(2011) Matias I. Sancho et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Population pharmacokinetics of clofarabine and its metabolite 6-ketoclofarabine in adult and pediatric patients with cancer

(2010) Peter L. Bonate et al.   CANCER CHEMOTHERAPY AND PHARMACOLOGY

Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field

(2010) Devleena Shivakumar et al.   Journal of Chemical Theory and Computation

Computational DFT study of the 1,3-dipolar cycloadditions of 1-phenylethyl-trans-2-methyl nitrone to styrene and 1-phenylethyl nitrone to allyl alcohol

(2010) Tapas Kumar Das et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Theoretical infrared line shapes of H-bonds within the strong anharmonic coupling theory and Fermi resonances effects

(2009) Noureddine Issaoui et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Phase II Study of Clofarabine in Pediatric Patients With Refractory or Relapsed Acute Myeloid Leukemia

(2009) Sima Jeha et al.   JOURNAL OF CLINICAL ONCOLOGY

Ethanol−Drug Absorption Interaction: Potential for a Significant Effect on the Plasma Pharmacokinetics of Ethanol Vulnerable Formulations

(2009) Hans Lennernäs   MOLECULAR PHARMACEUTICS

Current Status of Older and New Purine Nucleoside Analogues in the Treatment of Lymphoproliferative Diseases

(2009) Tadeusz Robak et al.   MOLECULES

Anharmonic effects on theoretical IR line shapes of medium strong H(D) bonds

(2008) Noureddine Issaoui et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Theoretical IR spectral density of H-bond in liquid phase: Combined effects of anharmonicities, Fermi resonances, direct and indirect relaxations

(2007) Najeh Rekik et al.   JOURNAL OF MOLECULAR LIQUIDS