Quinolines as one of the most important classes heterocyclic compounds are widely present key structural motifs in many natural products, particularly alkaloids and numerous bioactive drugs. Various name reactions for syntheses quinolines such Skraup, Camps, Combes, Conrad-Lympach, Knorr, Gould-Jacobs, Povarov, Doebner Doebner-von Miller, Pfitzinger Niementowski, Friedländer have already been discovered extensively developed modified. This review covers recent applications Miller organic...

The aim of this paper is a better comprehension the encapsulation and interaction an anticancer drug Altretamine into BN nano ring [BNNR(9,9-5)] AlN [AlNNR(9,9-5)]. electronic adsorption properties molecule over BNNR AlNNR were theoretically studied in solvent phase at B3LYP/6-31G* level theory for first time. With non-bonded Altretamine, nano-cages can be significantly changed. spectra drug, complex BNNR/Altretamine AlNNR/Altretamine water calculated by Time Dependent Density Functional...

In the present study, interaction between new drug Rubraca and CNT(4,4-8) nanotube by Density Functional Theory (DFT) calculations in an aqueous medium for first time have been investigated.According to calculations, intermolecular hydrogen bonds take place active positions of molecule atoms that plays important role stability complex CNT(4,4- 8)/Rubraca. The non-bonded effects with 8) on electronic properties, chemical shift tensors natural charge also detected. bond orbital (NBO) analysis...

The adsorption of Resveratrol (RSV) drug on surfaces the pure B 12 N and Mg‐decoration fullerenes at physiological PH was studied using density functional theory time‐dependent methods B3PW91/6‐31+G* level T = 298.15 K 1 atm in solvent (water) with a dielectric constant 78.4. energy ( E ads ) RSV two have investigated through hydroxyl (‐OH) groups. effect bond lengths, electronic properties, UV spectra, excited states Mg‐B is detected. Natural orbital analysis shows charge transfer between...

In this article for the first time quantum calculations of 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (Temozolomide) in HCM-Cellulose Substrate are evaluated using B3LYP/6-31G level theory. The non-bonded interaction effects molecule Temozolomide, on electronic properties, chemical shift tensors and natural charge have also been detected. Natural bond orbital analysis (NBO) suggests that Temozolomide as an electron donor acted acceptor Temozolomide/HCM-Cellulose complex....

The conformational behaviors of 2-fluoro-2-oxo-1,3,2- (compounds 1-3), 2-chloro-2-oxo- 1,3,2- 4-6), 2-bromo-2-oxo-1,3,2- 7-9), -dioxa, -dithia, -diselena phosphorinanes have been analyzed by means hybrid density functional theory (B3LYP/6- 311+G**) and ab initio molecular orbital (HF/6-311+G**) based methods NBO interpretation. results justified the axial conformations preference compounds 1-9. calculated relative energies ΔE0 Gibbs free energy difference values (ΔGeq-ax) between equatorial...

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: In current work, the adsorption of Sulfanilamide (SLF) drug over B12N12 and Al12N12 fullerenes was studied using DFT TDDFT calculations at M06-2X/6-31+G** level in solvent water for first time. The effect SLF on bonds length, electronic properties such as charge analysis, frontier molecular orbital (FMO), dipole moment optical investigated. UV absorption spectra were calculated study significant changes are taking place interactions between fullerenes. According to it is found that...

Abstract In this research, the encapsulation and intermolecular non-bonded interactions of an anticancer drug, Diethylstilbestrol (DES), into inner surfaces BNNT (8,8–12) were investigated. All Density Functional Theory (DFT) calculations performed in a gas phase. So, research focuses on hydrogen bonding, van der Waals steric between active sites DES by quantum theory atom molecule (QTAIM) theory. QTAIM non-covalent interaction index (NCI) analyses showed drug nanotube. The HOMO-LUMO...

In this research, a drug-imprinted polymer upon polymerization was done with 3-allyloxy-1, 2-propanediol as functional monomer, N-vinyl caprolactam thermosensitive N, N′-methylenebisacrylamide, cross-linker agent, sumatriptan succinate template and azobis isobutyronitrile an initiator. The engineered evaluated by Fourier transform infrared spectroscopy, thermogravimetric analysis, elemental analysis scanning electron microscopy. sorbent operated selective for succinate. This study examines...

Abstract The impacts of the generalized anomeric effect (GAE) and gauche (GE) associated with donor–acceptor electron delocalizations dipole–dipole interactions on conformational properties 2-methoxy- (1), 2-methylthio- (2), 2-methylseleno- (3), 2-fluoro- (4), 2-chloro- (5), 2-bromocyclohexanone oxime (6) have been studied by means hybrid density functional theory (B3LYP/6–311+G**) ab initio molecular orbital (HF/6–311+G**)-based methods natural bond (NBO) interpretation. Both used showed...

Nasrin Masnabadia, Davood Nori-Shargha, Fatemeh Azarakhshia, Hadis Zamani Ganjib, Maryam Abbasi Eshlaghia, Salma Karamadc & Gholam Abbas Kasaeid a Department of Chemistry, Arak Branch , Islamic Azad University Iran b Pharamceutical Tehran c Science and Research d Doroud

Abstract Stereoelectronic interactions associated with the AE and also conformational structural properties of 1,3-oxathiane S-oxide (1), 1,3-dithiane (2), 1,3-thiaselenane (3), 1,3-oxaselenane Se-oxide (4), (5), 1,3-diselenane (6) were investigated using quantum mechanical methods. These compounds fully optimized at B3LYP/6 – 311 + G** HF/6 levels theory. The Gibbs Free Energy, Enthalpy, Entropy differences (i.e., ΔG, ΔH, ΔS) between axial equatorial conformations calculated decrease is...

The generalised anomeric effect (GAE) and gauche (GE) associated with donor–acceptor delocalisations, dipole–dipole interactions total steric exchange energies (TSEE) on the conformational properties of 2-methoxy- (1), 2-methylthio- (2), 2-methylseleno- (3), 2-fluoro- (4), 2-chloro- (5) 2-bromocyclohexanone (6) have been studied by means ab initio hybrid density functional theory methods natural bond orbital (NBO) analysis. All used showed that axial conformation stability increased from (1)...

<title>Abstract</title> Alginic acid is a hydrophilic linear polysaccharide that of interest due to its unique physicochemical and biological properties. In this study, the interaction between Oxazepam as drug nanocarrier has been studied using Density Functional Theory (DFT) at M06-2X/6–31 + G* level theory. Here, DFT results showed non-covalent affects electronic properties, chemical shift tensors, potential molecule atomic charges. Natural Bond Orbital (NBO) analysis electron donor play...

In the present research, B45H36N45 Born Nitride (9,9) nanotube (BNNT) and Al45H36N45 Aluminum nitride (AlNNT) have been studied, both having same length of 5 angstroms. The main reason for choosing boron nanotubes is their interesting properties compared with carbon nanotubes. For example, resistance to oxidation at high temperatures, chemical thermal stability higher rather than conductivity in these nanotubes, unlike does not depend on type chirality. method used this study density...