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

Computational Studies, GERS, Photovoltaic Modelling and Molecular Docking Studies of Diethylstilbestrol and Its Methyl Ether

(2022) Jamelah S. Al-Otaibi et al.   POLYCYCLIC AROMATIC COMPOUNDS

Proton Transfer and S N 2 Reactions as Steps of Fast Selenol and Thiol Oxidation in Proteins: A Model Molecular Study Based on GPx

(2021) Marco Dalla Tiezza et al.   ChemPlusChem

Stability and reactivity study of bio-molecules brucine and colchicine towards electrophile and nucleophile attacks: Insight from DFT and MD Simulations

(2021) Y.Sheena Mary et al.   JOURNAL OF MOLECULAR LIQUIDS

Theoretical investigation on the reactive and interaction properties of sorafenib – DFT, AIM, spectroscopic and Hirshfeld analysis, docking and dynamics simulation

(2021) Y. Sheena Mary et al.   JOURNAL OF MOLECULAR LIQUIDS

Modeling the DFT structural and reactivity studies of a pyrimidine -6-carboxylate derivative with reference to its wavefunction-dependent, MD simulations and evaluation for potential antimicrobial activity

(2021) M Smitha et al.   JOURNAL OF MOLECULAR STRUCTURE

Structural and reactivity studies of pravadoline –An ionic liquid, with reference to its wavefunction-relative properties using DFT and MD simulation

(2021) Jamelah S. Al-Otaibi et al.   JOURNAL OF MOLECULAR STRUCTURE

Detailed spectra, electronic properties, qualitative non-covalent interaction analysis, solvatochromism, docking and molecular dynamics simulations in different solvent atmosphere of cenobamate

(2020) T. Pooventhiran et al.   STRUCTURAL CHEMISTRY

A randomized single-dose, two-period crossover bioequivalence study of two fixed-dose Paracetamol/Orphenadrine combination preparations in healthy volunteers under fasted condition

(2020) Kit Yee Cheah et al.   BMC Pharmacology & Toxicology

A Fluorinated Analogue of Marine Bisindole Alkaloid 2,2-Bis(6-bromo-1H-indol-3-yl)ethanamine as Potential Anti-Biofilm Agent and Antibiotic Adjuvant Against Staphylococcus aureus

(2020) Raffaella Campana et al.   Pharmaceuticals

Interaction of N-succinyl diaminopimelate desuccinylase with orphenadrine and disulfiram

(2020) Manuel Terrazas-López et al.   JOURNAL OF MOLECULAR STRUCTURE

Electronic and nonlinear optical properties of 3-(((2-substituted-4-nitrophenyl)imino)methyl)phenol

(2020) Nathanael Damilare Ojo et al.   Computational and Theoretical Chemistry

Using the Green Solvent Dimethyl Sulfoxide (DMSO) to Partly Replace Traditional Solvents and Fabricating PVC/PVC-g-PEGMA Blended Ultrafiltration Membranes with High Permeability and Rejection

(2019) Wancen Xie et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Histamine H1 receptor antagonists enhance the efficacy of antibacterials against Escherichia coli

(2019) G. G. Bruer et al.   BMC Veterinary Research

Orphenadrine in treatment of muscle cramps in cirrhotic patients

(2019) Sherief Abd-Elsalam et al.   EUROPEAN JOURNAL OF GASTROENTEROLOGY & HEPATOLOGY

Salting out potential of cholinium dihydrogen citrate in aqueous solution of Triton surfactants

(2018) Noel Escudero et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

An Exploratory Study on the Antimicrobial Activity of Cetirizine Dihydrochloride

(2017) H S Maji et al.   INDIAN JOURNAL OF PHARMACEUTICAL SCIENCES

Automated Transition State Search and Its Application to Diverse Types of Organic Reactions

(2017) Leif D. Jacobson et al.   Journal of Chemical Theory and Computation

Modification of benzoxazole derivative by bromine-spectroscopic, antibacterial and reactivity study using experimental and theoretical procedures

(2017) V.V. Aswathy et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, vibrational spectroscopic investigations, molecular docking, antibacterial studies and molecular dynamics study of 5-[(4-nitrophenyl)acetamido]-2-(4-tert-butylphenyl)benzoxazole

(2017) Y. Sheena Mary et al.   JOURNAL OF MOLECULAR STRUCTURE

Spectroscopic and reactive properties of a newly synthesized quinazoline derivative: Combined experimental, DFT, molecular dynamics and docking study

(2017) Adel S. El-Azab et al.   JOURNAL OF MOLECULAR STRUCTURE

Newly synthesized dihydroquinazoline derivative from the aspect of combined spectroscopic and computational study

(2017) Adel S. El-Azab et al.   JOURNAL OF MOLECULAR STRUCTURE

FT-IR, FT-Raman and molecular docking study of ethyl 4-(2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)acetamido)benzoate

(2016) Adel S. El-Azab et al.   JOURNAL OF MOLECULAR STRUCTURE

Vibrational spectroscopic studies, NMR, HOMO–LUMO, NLO and NBO analysis of 1-(2-nitrobenzoyl)-3,5-diphenyl-4,5-dihydro-1 H -pyrazole with use X-ray diffractions and DFT calculations

(2016) Sibel Demir et al.   JOURNAL OF MOLECULAR STRUCTURE

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

(2015) Edward Harder et al.   Journal of Chemical Theory and Computation

Molecular Docking and Structure-Based Drug Design Strategies

(2015) Leonardo Ferreira et al.   MOLECULES

Insights into the Modulation of Dopamine Transporter Function by Amphetamine, Orphenadrine, and Cocaine Binding

(2015) Mary Hongying Cheng et al.   Frontiers in Neurology

Molecular conformational analysis, vibrational spectra, NBO analysis and first hyperpolarizability of (2E)-3-(3-chlorophenyl)prop-2-enoic anhydride based on density functional theory calculations

(2014) Y. Sheena Mary et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

(2013) Art D. Bochevarov et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Spectroscopic studies (FTIR, FT-Raman and UV–Visible), normal coordinate analysis, NBO analysis, first order hyper polarizability, HOMO and LUMO analysis of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine molecule by ab initio HF and density functional methods

(2013) S. Muthu et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Differential Flap Dynamics in Wild-Type and a Drug Resistant Variant of HIV-1 Protease Revealed by Molecular Dynamics and NMR Relaxation

(2012) Yufeng Cai et al.   Journal of Chemical Theory and Computation

Parameterization of a B3LYP Specific Correction for Noncovalent Interactions and Basis Set Superposition Error on a Gigantic Data Set of CCSD(T) Quality Noncovalent Interaction Energies

(2011) Severin T. Schneebeli et al.   Journal of Chemical Theory and Computation

Development of a capillary electrophoresis method for the determination of orphenadrine citrate in tablets in the presence of paracetamol

(2011) Dana N. Haj-Ali et al.   SAUDI PHARMACEUTICAL JOURNAL

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

Synthesis and characterization of a biodegradable elastomer featuring a dual crosslinking mechanism

(2010) Richard T. Tran et al.   Soft Matter

The use of antipsychotic and anticholinergic antiparkinson drugs in Norway after the withdrawal of orphenadrine

(2009) Pål Gjerden et al.   BRITISH JOURNAL OF CLINICAL PHARMACOLOGY

Involvement of voltage-gated sodium channels blockade in the analgesic effects of orphenadrine

(2009) Jean-François Desaphy et al.   PAIN

Vibrational spectroscopy investigation using ab initio and density functional theory on p-anisaldehyde

(2007) S. Gunasekaran et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY