Molecular docking, bioactivity, adme, toxicity risks, and quantum mechanical parameters of some 1,2-dihydroquinoline derivatives were calculated theoretically for investigation of its use as a pharmaceutical active ingredient in the treatment of multiple sclerosis (MS) DOI Creative Commons

Fatih İslamoğlu

Prospects in Pharmaceutical Sciences, Journal Year: 2024, Volume and Issue: 22(4), P. 168 - 187

Published: Dec. 30, 2024

In this study, some 1,2-dihydroquinoline derivatives, which have not been synthesized before, were designed, and their usability in the treatment of multiple sclerosis (MS) was investigated. Firstly, a docking study conducted between designed molecules target proteins (3PP4, 6OBD, 7YXA, 7TD4) that interact with drugs (International Nonproprietary Name (INN): Ocrelizumab, Alemtuzumab, Siponimod) used MS. ADME (absorption, distribution, metabolism, excretion) properties (Boiled Egg graph, bioavailability radar, physicochemical properties, lipophilicity, water solubility, pharmacokinetics, drug similarity, medicinal chemistry) analyzed. Bioactivity score, drug-likeness toxicity risks (mutagenic, tumorigenic, irritant, reproductive effective, fathead minnow LC50 (96 hours), daphnia magna (48 oral rat LD50), bioconcentration factor, density values calculated. Quantum mechanical parameters include highest occupied molecular orbital energy (EHOMO), lowest unoccupied (ELUMO), chemical potential (μ), electron affinity (EA), global softness (S), hardness (η), ionization (IP), total energy, dipole moments, electrophilicity (ω) also calculated for all molecules. As result data obtained from these studies, (7-(diethylamino)-1,2-dihydroquinolin-3-yl)(6-(diethylamino)-2,3-dihydro-1H-indazol-1-yl)methanone determined to be most ideal molecule can as pharmaceutical active ingredient Bond angles, bond lengths, Mulliken atomic charges, electrostatic (MEP) molecule, structure explained multifaceted way.

Language: Английский

Biomimetic organomineral layers with antibacterial properties based on di/tetrahydroquinolinediol and nanocrystalline hydroxyapatite deposited on enamel surface DOI
П. В. Середин, D. L. Goloshchapov, Yaroslav A. Peshkov

et al.

Biomaterials Science, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

The paper proposes a strategy for the accelerated deposition of biomimetic organomineral layers on surface dental enamel, utilizing di/tetrahydroquinolinediol (hydroxyquinoline) polymerized in presence nanocrystalline hydroxyapatite (nano-cHAp). mechanisms underlying formation coatings were elucidated through combination structural, microstructural, and spectroscopic analytical methods, including synchrotron infrared nanoimaging. Additionally, antimicrobial effects these investigated. It has been demonstrated that an layer, based dihydroxyquinoline, natural enamel leads to agglomeration orientation nanocrystals within coating. This process enables layer replicate mechanical properties resulting microhardness value closely resembles enamel. Using s-SNOM, it established possesses morphological structure poly(2,2,4-trimethyl-1,2-dihydroquinoline-6,7-diol (TMDHQ))/nano-cHAp composite film, which is homogeneously distributed tightly packed surface. Furthermore, coating formed from polydihydroxyquinoline exhibits inhibitory activity against colonies Streptococcus spp. developed technology layers, exhibit simultaneous antibacterial mineralizing effects, holds significant potential future clinical applications.

Language: Английский

Citations

0
Preparation and evaluation of nanocomposites based on acrylonitrile–butadiene rubber/rice husk waste DOI Creative Commons
T. A. Zidan, D. E. El‐Nashar, A. I. Khalaf

et al.

Polymer Bulletin, Journal Year: 2025, Volume and Issue: unknown

Published: April 29, 2025

Language: Английский

Citations

0
Molecular docking, bioactivity, adme, toxicity risks, and quantum mechanical parameters of some 1,2-dihydroquinoline derivatives were calculated theoretically for investigation of its use as a pharmaceutical active ingredient in the treatment of multiple sclerosis (MS) DOI Creative Commons

Fatih İslamoğlu

Prospects in Pharmaceutical Sciences, Journal Year: 2024, Volume and Issue: 22(4), P. 168 - 187

Published: Dec. 30, 2024

In this study, some 1,2-dihydroquinoline derivatives, which have not been synthesized before, were designed, and their usability in the treatment of multiple sclerosis (MS) was investigated. Firstly, a docking study conducted between designed molecules target proteins (3PP4, 6OBD, 7YXA, 7TD4) that interact with drugs (International Nonproprietary Name (INN): Ocrelizumab, Alemtuzumab, Siponimod) used MS. ADME (absorption, distribution, metabolism, excretion) properties (Boiled Egg graph, bioavailability radar, physicochemical properties, lipophilicity, water solubility, pharmacokinetics, drug similarity, medicinal chemistry) analyzed. Bioactivity score, drug-likeness toxicity risks (mutagenic, tumorigenic, irritant, reproductive effective, fathead minnow LC50 (96 hours), daphnia magna (48 oral rat LD50), bioconcentration factor, density values calculated. Quantum mechanical parameters include highest occupied molecular orbital energy (EHOMO), lowest unoccupied (ELUMO), chemical potential (μ), electron affinity (EA), global softness (S), hardness (η), ionization (IP), total energy, dipole moments, electrophilicity (ω) also calculated for all molecules. As result data obtained from these studies, (7-(diethylamino)-1,2-dihydroquinolin-3-yl)(6-(diethylamino)-2,3-dihydro-1H-indazol-1-yl)methanone determined to be most ideal molecule can as pharmaceutical active ingredient Bond angles, bond lengths, Mulliken atomic charges, electrostatic (MEP) molecule, structure explained multifaceted way.

Language: Английский

Citations

1