Samaneh Barani Pour

Solvation mechanisms of bioactive curcuminoid drug candidates in natural deep eutectic solvents: A molecular-level study

Samaneh Barani Pour, Mitra Dabbagh Hosseini pour, Jaber Jahanbin Sardroodi, Sadra Avestan et autres

Curcuminoid compounds (curcumin, demethoxycurcumin, and bisdemethoxycurcumin) present in turmeric exhibit strong anti-inflammatory and antioxidant properties. Consequently, the efficient extraction of these valuable bioactive molecules from turmeric is of considerable importance. In response to the increasing demand for green and sustainable solvents in …

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Dynamical and structural properties of deep eutectic solvents based on hexadecan-1-ol(cetyl alcohol) and choline chloride : influence of water on intermolecular interactions

Reza Ghaffari, Samaneh Barani Pour, Jaber Jahanbin Sardroodi, Jafar Azamat et autres

Deep eutectic solvents (DESs) have emerged as a promising, eco-friendly, and economically viable class of solvents with broad applicability across various scientific and industrial fields. In this work, the structural and dynamic properties of a deep eutectic solvent composed of hexadecan-1-ol (cetyl …

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Optimized low-voltage electric field extraction enhances the recovery and bioactivity of cyclotides from Viola ignobilis

Hossein Hashempour, Zhila Esmaeilpour, Hesam Bagheroghli, Samaneh Barani Pour et autres

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DFT study of frontier orbitals and NLO properties of a phenanthroline and nitrophenol complex

Vahideh Hadigheh Rezvan, Samaneh Barani Pour, Mitra Dabbagh Hosseini pour, Jaber Jahanbin Sardroodi

The hydrogen-bond charge transfer complex (HB-CTC) formed between the donor, 1,10-phenanthroline (Phen), and the π-acceptor, p-nitrophenol (PNP), has been thoroughly investigated through theoretical studies. The molecular structure and the HOMO–LUMO energy gap (ΔEH–L) of this complex have been investigated by the density …

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Quantum theory calculations (DFT method) of hydrogen-bond charge transfer complex derived from p-phenylenediamine and picric acid to understand the molecular structure from various thermodynamic, electronic, and spectroscopic aspects

Vahideh Hadigheh Rezvan, Samaneh Barani Pour, Nasrin Jabbarvand Behrooz, Morteza Mohammad Sadeghi et autres

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Understanding the aqueous behavior of decanoic acid-based deep eutectic solvents via COSMO-RS and molecular simulations

Samaneh Barani Pour, B. Amirian, Leyla Bagheri, Jaber Jahanbin Sardroodi

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Molecular insights into drug–deep eutectic solvent systems for flavone extraction using MD and COSMO-RS

Samaneh Barani Pour, Mitra Dabbagh Hosseini pour, Jaber Jahanbin Sardroodi, Mohammad Sadegh Avestan

The pharmaceutical industry's growing interest in antioxidant compounds leads to a growing demand for innovative and efficient separation techniques. Recently, deep eutectic solvents have been at the forefront of developing novel extraction methods. In this study, fatty acid-based deep eutectic solvents were …

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A computational approach (MD simulation and COSMO-RS) for evaluating the extraction capability of hydrophobic deep eutectic solvent based on thymol and caprylic acid in aqueous solutions of a new class of synthetic insecticides

Samaneh Barani Pour, Nasrin Jabbarvand Behrooz, Jaber Jahanbin Sardroodi, Gholamreza Pazuki et autres

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Improving the lipophilicity of piroxicam by silyl groups and its confirmation by RP-HPLC and computational chemistry

Samira Naji Khelejan, Mohammad Galehassadi, Jaber Jahanbin Sardroodi, Ebrahim Rezaii et autres

The painkiller piroxicam was examined in this research study. Two derivatives dimethyl-tert-butyl-silyloxy and triethyl silyloxy piroxicam were synthesized to improve the drug's lipophilicity and permeability. Thin layer chromatography was used to separate silylated derivatives, and SN2 was the reaction mechanism. FT-IR and …

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Potential use of deep eutectic solvents based on sugar as green separation media for the acidic gases capture process from the gas mixtures: molecular dynamics simulation and COSMO-RS insights

Samaneh Barani Pour, Nasrin Jabbarvand Behrooz, Jaber Jahanbin Sardroodi, Mohammad Sadegh Avestan

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The Effect of an External Electric Field ( EEF ) on Deep Eutectic Solvent Based on Monoterpenes (V Type DESs ) With Molecular Dynamics Simulation Approach

Samaneh Barani Pour, Nasrin Jabbarvand Behrooz, Jaber Jahanbin Sardroodi

ABSTRACT Recently, deep eutectic solvents (DESs) have become known as solvents that have highly tunable properties and are eco‐friendly. Several terpenes, such as thymol and menthol, have resonance effects, which subsequently lead to their polar asymmetry, and this factor causes the majority …

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Author response for "The Effect of an External Electric Field (EEF) on Deep Eutectic Solvent Based on Monoterpenes (V Type DESs) With Molecular Dynamics Simulation Approach"

Samaneh Barani Pour, Nasrin Jabbarvand Behrooz, Jaber Jahanbin Sardroodi