Synthesis, crystal structure, spectroscopic and hirshfeld surface analysis, NCI-RDG, DFT computations and antibacterial activity of new asymmetrical azines

Chiter, Chaabane; Bouchama, Abdelaziz; Mouas, Toma; Allal, Hamza; Yahiaoui, Messaoud; Warad, Ismail; Zarrouk, A.; Djedouani, Amel

doi:10.1016/j.molstruc.2020.128376

Cited by 36 publications

(8 citation statements)

References 70 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Repulsive steric effect, van der Waals and attractive Hydrogen bond interaction are indicated by red ((λ 2 )ρ> 0), green ((λ 2 )ρ ≈ 0), and blue ((λ 2 ) ρ<0). [ 57,58 ] In the present case, from figure 9, the sign (λ 2 )ρ regions of red color (0.01 to 0.022 a.u. & 0.01 to 0.021 a.u.)…”

Section: Resultssupporting

confidence: 53%

DFT investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti‐cancerous drugs, Lenvatinib and Regorafenib

Al‐Otaibi,

Ullah,

Mary

et al. 2022

Vietnam Journal of Chemistry

View full text Add to dashboard Cite

Two anticancer drugs, lenvatinib (LNTB) and regorafenib (RGFB) are evaluated for their solvent effects, wavefunction reactivity properties and different chemical descriptors by means of theoretical methods. Potential energy surface scan studies about all possible rotable bonds are performed and lowest energy conformations of LNTB and RGFB are for the torsion angles C25‐C24‐C29‐N9 and C25‐N10‐C15‐C21. Reactive sites are O and N, H atoms, giving nucleophilic and electrophilic attacks for both the molecules. Solvation free energies are calculated in different solvents and all solvents are suitble except heptane. Electron densities of LNTB and RGFB show that closed‐shell interactions are in different regions. The intramolecular hydrogen bonds of the compounds LNTB and RGFB are found at O2‐H38, Cl1‐H37 & O5‐H47 and F2‐H38, N11‐H45, O7‐H35 & O7‐H37, respectively. Due to anticancer activities, LNTB and RGFB are docked with different proteins which give binding affinities from ‐8.4 to ‐10.5 for RGFB and ‐7.9 to ‐10.1 kcal/mol for LNTB.

show abstract

Section: Resultssupporting

confidence: 53%

DFT investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti‐cancerous drugs, Lenvatinib and Regorafenib

Al‐Otaibi,

Ullah,

Mary

et al. 2022

Vietnam Journal of Chemistry

View full text Add to dashboard Cite

show abstract

“…where 𝜌(𝑟) is the electron density, The repulsive steric effect, vdW interaction, and attractive hydrogen bond interaction are indicated in RDG map by the sign (λ 2 )𝜌 value greater than zero ((λ 2 )𝜌 > 0), nearly zero ((λ 2 )𝜌 ≈ 0) and less than zero ((λ 2 )𝜌 < 0) respectively and their corresponding colors of red, green, and blue were also used to identify them. [34,35] In the present study, from figure 7, the sign (λ 2 )𝜌 region of red color (0.01 to 0.023a.u.) denotes a strong steric repulsive effect; the green color regions (-0.01 to -0.018a.u) reveals Van der walls interactions; and the dark green with the blue mixed spike (at nearly -0.02a.u.…”

Section: Rdg Analysissupporting

confidence: 56%

Investigations into the electronic properties of lorlatinib, an anti‐cancerous drug using DFT, wavefunction analysis and MD simulations

Al‐Otaibi,

Mary,

Mary

et al. 2022

Vietnam Journal of Chemistry

View full text Add to dashboard Cite

Lung cancer is a kind of cancer with high morbidity and mortality rate, making it one of the most dangerous tumors to humanity's health and existence. Wavefunction dependent reactivity analysis, atom in molecule (AIM) and molecular dynamics (MD) simulations of lorlatinib (LTB) are reported in the present work. Electrophilicity index predicts the biological activity. The bond ellipticity describes the anisotropy of the curvature of electron density and its maximum value is at C15‐H32. Chemical environments, N8 = C26‐N7, C18 = C30 ≡ N9, and C15 = C14‐C13 are found to be highest delocalization regions. The complexes were stable throughout the simulation and amino acids involved in bringing the overall structural deviation are explored.

show abstract

“…The stability of a molecular structure can be aided by molecular interactions; weak intra- or intermolecular interactions can be determined using the RDG calculation based on the analysis of noncovalent interactions (NCIs) [ 59 ].…”

Section: Resultsmentioning

confidence: 99%

Comprehensive Study of the Ammonium Sulfamate–Urea Binary System

et al. 2023

View full text Add to dashboard Cite

The physicochemical properties of binary systems are of great importance for the application of the latter. We report on the investigation of an ammonium sulfamate–urea binary system with different component ratios using a combination of experimental (FTIR, XRD, TGA/DSC, and melting point) and theoretical (DFT, QTAIM, ELF, RDG, ADMP, etc.) techniques. It is shown that, at a temperature of 100 °C, the system under study remains thermally and chemically stable for up to 30 min. It was established using X-ray diffraction analysis that the heating time barely affects the X-ray characteristics of the system. Data on the aggregate states in specified temperature ranges were obtained with thermal analysis and determination of the melting point. The structures of the ammonium sulfamate–urea system with different component ratios were optimized within the density functional theory. The atom-centered density matrix propagation calculation of the ammonium sulfamate–urea system with different component ratios was performed at temperatures of 100, 300, and 500 K. Regardless of the component ratio, a regular increase in the potential energy variation (curve amplitude) with an increase in temperature from 100 to 500 K was found.

show abstract

Synthesis, crystal structure, spectroscopic and hirshfeld surface analysis, NCI-RDG, DFT computations and antibacterial activity of new asymmetrical azines

Cited by 36 publications

References 70 publications

DFT investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti‐cancerous drugs, Lenvatinib and Regorafenib

DFT investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti‐cancerous drugs, Lenvatinib and Regorafenib

Investigations into the electronic properties of lorlatinib, an anti‐cancerous drug using DFT, wavefunction analysis and MD simulations

Comprehensive Study of the Ammonium Sulfamate–Urea Binary System

Contact Info

Product

Resources

About