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

Inhibitory effects of carbohydrazide indole derivative on micro-blood vessel growth using ex vivo, in vivo, and in vitro assays DOI

Bayan Jamal Khaleel,

H. Salman, Haitham Mahmood Kadhim

et al.

In Vitro Cellular & Developmental Biology - Animal, Journal Year: 2025, Volume and Issue: unknown

Published: March 6, 2025

Language: Английский

Citations

3
Stereoselective synthesis and antibacterial potential of C-3 chloro β-lactams: Insights into DNA gyrase inhibition using in silico molecular docking DOI
Ankita Garg,

Preety Saini,

Anjali Vijeata

et al.

International Journal of Biological Macromolecules, Journal Year: 2025, Volume and Issue: unknown, P. 142713 - 142713

Published: March 1, 2025

Language: Английский

Citations

1
Unveiling multifunctional inhibitors: holistic spectral, electronic and molecular characterization, coupled with biological profiling of substituted pyridine derivatives against LD transpeptidase, heme oxygenase and PPAR gamma DOI Creative Commons

Shaik Yasmin Begum,

Predhanekar Mohamed Imran, Attar Kubaib

et al.

RSC Advances, Journal Year: 2024, Volume and Issue: 14(41), P. 29896 - 29909

Published: Jan. 1, 2024

Phenyl substituted pyridine compounds having fused pyrazole carboxylic acid derivatives.

Language: Английский

Citations

5
Innovative Synthesis and Application of Bridged Nitrogen Heterocycles: From Diazotized Sulfur Dyes to Enhanced Polyester Fabrics DOI

Ola A. Abu Ali,

Ali A. Ali, Nashwa M. Saleh

et al.

Chemistry Africa, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 8, 2025

Language: Английский

Citations

0
Exploring the in vitro anti-diabetic potential and in silico studies of 2, 3 and 2, 6-dichloroIndolinone DOI Creative Commons
Abdur Rauf, Waqas Alam, Momin Khan

et al.

Drug Target Insights, Journal Year: 2025, Volume and Issue: 19(1), P. 11 - 17

Published: March 10, 2025

Adequate hyperglycemic control is still a huge challenge with the clinically used therapeutics. New, more effective anti-diabetic agents are on top list of drug discovery projects. This article deals in vitro potential 2, 3 dichloroIndolinone (C1) and 6-dichloroIndolinone (C2) α-glucosidase α-amylase followed by silico analysis. Both compounds, C-1 C-2, caused significant inhibition at various test concentrations IC50 35.266 μM 38. 379 μM, respectively. Similarly, compounds C-2 elicited anti-α-amylase action values 42.449 46.708 The molecular docking investigation regarding binding site was implemented to attain better comprehension respect pattern which mechanics occur between C1 C2 molecules active sites, illustrated higher efficacy appraisal reference inhibitor acarbose. interactions residues were mainly polar bonds, hydrogen bonding, π-π, π-H interactions, contributed strong alignment enzyme backbone. frequently indicated stable hydrogen-bonding pattern, suggested minimal fluctuation MM-PBSA values. In short, this study will contribute providing these an improved profile decreased toxicity.

Language: Английский

Citations

0
Efficient green synthesis and characterization of bridged nitrogen heterocyclic systems and application on polyester fabric with quinoxaline and isoxazole nuclei DOI
Ali A. Ali, M.M. Elsawy, Nashwa M. Saleh

et al.

Pigment & Resin Technology, Journal Year: 2025, Volume and Issue: unknown

Published: March 11, 2025

Purpose This study aims to explore a rapid, less expensive, clean and environmentally friendly approach the synthesis of disperse dyes based on 4-substituted benzenesulfonamide derivatives evaluate their uses as colorants for dying printing polyester fabric. Design/methodology/approach The were created by dissolving solution diazonium salt derivative 1 reaction with N’-(2-bromobenzylidene)-2-cyanoacetohydrazide in 25 mL ethanol was added salt. mixture then stirred an ice bath 2 h. Thus, developing hazardous synthetic methods organic reactions is one objectives current research. chemical structure produced dye studied using elemental analysis, Fourier-transform infrared spectroscopy, H NMR 13 C spectroscopic analytical methods. Quantum calculations performed time-dependent density function theory (TD-DFT)-B3LYP method 6-311G(d) basis set. Findings By varying dyeing parameters, such pH (2–8), shade (2–6%), duration (10–30 min) temperature (100–130 °C), comparative examination various colorimetric color strength (K/S) properties fabric two new dispersion carried out. Higher K/S ratios attained fabrics treated dispersed after longer times) higher temperatures. resulting hues reddish-brown, yellowish-brown, beige dark brown. According TD-DFT calculation, exhibits more energy changes than 3 , indicating strong binding interactions. However, because its hardness electronegativity, stable. In contrast 3, increased reactivity due greater softness lesser hardness. These variations draw attention unique qualities colors. It also noticed that efficient ink characterization according results lightfastness, washing, alkali respiration crock fastness. Originality/value ( ) have potential be promising variety applications, coloring printing. Synthetic are often great choice textiles. They provide workable way textiles range hues.

Language: Английский

Citations

0
Therapeutic potential of isoniazid carbohydrazide derivatives as a promising anti-inflammatory and anti-diabetic drug via synthesis, characterization, biological screening, and computational studies DOI

Krishnakumar Ranganathan,

Meenakshi Srinivasan, Maqusood Ahamed

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 141106 - 141106

Published: Dec. 1, 2024

Language: Английский

Citations

2
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