4.7 Article

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

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。
Article Chemistry, Organic

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

Jamelah S. Al-Otaibi et al.

Summary: In this study, the vibrational spectra and molecular interactions of DES and DESME, two important compounds, were investigated using DFT theory and quantum mechanical studies. The results revealed that these compounds interacted with graphene monolayer, leading to the enhancement of various physicochemical descriptors and Raman modes. Additionally, they were found to be efficient nonlinear active materials and could dock with androgen receptor for prostate cancer. The simulated UV spectra using TD-DFT were able to predict their light-harvesting efficiency and photo sensitizer ability in solar cells.

POLYCYCLIC AROMATIC COMPOUNDS (2022)

Editorial Material Chemistry, Multidisciplinary

Proton Transfer and SN2 Reactions as Steps of Fast Selenol and Thiol Oxidation in Proteins: A Model Molecular Study Based on GPx

Marco Dalla Tiezza et al.

Summary: In this study, it was demonstrated that the enzymatic environment significantly reduces the energy barrier for peroxide reduction. The role of selenium in this process was highlighted, showcasing its advantages in acidic and nucleophilic properties.

CHEMPLUSCHEM (2021)

Article Chemistry, Physical

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

Jamelah S. Al-Otaibi et al.

Summary: Pharmaceuticals play a crucial role in medical care by improving life quality and extending life expectancy. This research investigates the detailed structure and reactivity of pravadoline using density functional theory, revealing important properties and interaction mechanisms.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Article Chemistry, Physical

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

Y. Sheena Mary et al.

Summary: A set of molecular descriptors and physico-chemical properties have been used to identify the most reactive parts and investigate stability of bioactive molecules brucine and colchicine. Molecular Dynamics simulations and Density Functional Theory simulations revealed that the bound complexes are more stable and have better reactivity with water molecules, providing a deeper understanding of the interactions and charge transfer mechanisms.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Article Chemistry, Physical

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

Y. Sheena Mary et al.

Summary: In this study, computational simulations were used to investigate the structural features, reactivity, and biological activity prediction of sorafenib. Molecular docking and dynamics simulations revealed stable interaction between sorafenib and multidrug resistance-associated protein 1, based on binding energy, RMSD, RMSF, and Rg analysis.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Article Chemistry, Physical

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

M. Smitha et al.

Summary: In this study, spectroscopic, electronic, and chemical properties of EMTP were extensively studied using DFT calculations, along with molecular docking simulations. The results suggest that EMTP may be a promising drug for selected inhibitors.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Article Nanoscience & Nanotechnology

Simultaneous Femtomolar Detection of Paracetamol, Diclofenac, and Orphenadrine Using a Carbon Nanotube/Zinc Oxide Nanoparticle-Based Electrochemical Sensor

Tayyaba Kokab et al.

Summary: An efficient electrochemical sensor platform was developed for simultaneous detection of paracetamol, diclofenac, and orphenadrine drugs with ultrahigh sensitivity and selectivity. The sensor demonstrated a 6-fold increase in active surface area compared to bare GCE and achieved unprecedented femtomolar limits of detection within just 1 min. Computational studies supported the experimental outcome, highlighting the novelty and figures of merit of the sensor.

ACS APPLIED NANO MATERIALS (2021)

Article Chemistry, Physical

Interaction of N-succinyl diaminopimelate desuccinylase with orphenadrine and disulfiram

Manuel Terrazas-Lopez et al.

JOURNAL OF MOLECULAR STRUCTURE (2020)

Article Chemistry, Physical

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

Nathanael Damilare Ojo et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2020)

Article Veterinary Sciences

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

G. G. Bruer et al.

BMC VETERINARY RESEARCH (2019)

Article Thermodynamics

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

Noel Escudero et al.

JOURNAL OF CHEMICAL THERMODYNAMICS (2018)

Article Pharmacology & Pharmacy

An Exploratory Study on the Antimicrobial Activity of Cetirizine Dihydrochloride

H. S. Maji et al.

INDIAN JOURNAL OF PHARMACEUTICAL SCIENCES (2017)

Article Chemistry, Physical

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

Leif D. Jacobson et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Chemistry, Physical

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

Adel S. El-Azab et al.

JOURNAL OF MOLECULAR STRUCTURE (2017)

Article Chemistry, Physical

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

Edward Harder et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Review Biochemistry & Molecular Biology

Molecular Docking and Structure-Based Drug Design Strategies

Leonardo G. Ferreira et al.

MOLECULES (2015)

Article Chemistry, Physical

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

Art D. Bochevarov et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)

Article Pharmacology & Pharmacy

Interference from ordinarily used solvents in the outcomes of Artemia salina lethality test

Sahgal Geethaa et al.

JOURNAL OF ADVANCED PHARMACEUTICAL TECHNOLOGY & RESEARCH (2013)

Article Chemistry, Physical

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

Devleena Shivakumar et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Pharmacology & Pharmacy

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

Pal Gjerden et al.

BRITISH JOURNAL OF CLINICAL PHARMACOLOGY (2009)

Article Spectroscopy

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

S. Gunasekaran et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2008)

Article Biochemistry & Molecular Biology

PatchDock and SymmDock: servers for rigid and symmetric docking

D Schneidman-Duhovny et al.

NUCLEIC ACIDS RESEARCH (2005)

Article Biochemistry & Molecular Biology

Structural insight into Parkinson's disease treatment from drug-inhibited DOPA decarboxylase

P Burkhard et al.

NATURE STRUCTURAL BIOLOGY (2001)