Experimental spectra, quantum chemical methods molecular docking and research on fexofenadine: Experimental and theoretical approach DOI

G. Vijayakumari,

P. Divya,

N. Iyandurai

et al.

Spectroscopy Letters, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 16

Published: Nov. 18, 2024

Quantum mechanical features of fexofenadine, along with various spectroscopic experimental techniques. The predicted vibrational frequencies are comparable to the obtained spectra during molecular geometry and analysis processes. Utilizing Fukui function natural bond orbital analysis, sites that react within molecule were investigated. Theoretical approach Ultraviolet outcomes then checked spectra. most stable ligand-protein interactions found using docking in a biological investigation includes different receptors. Comprehensive molecule's pharmacokinetic profile encompassed drug-likeness assessment pharmaceutical properties, while dynamics simulations probed its stability, as outlined study's title.

Language: Английский

Unraveling the Efficacy of Novel Triazole-Thiazole Hybrids as Prospective Antioxidant Agents and Bacterial Urease Inhibitors: A Synergistic Computational and Experimental Approach DOI

Shamool Fatima,

Aamer Saeed,

Anees Babar

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141593 - 141593

Published: Jan. 1, 2025

Language: Английский

Citations

0
Unraveling the Efficacy of Novel Triazole-Thiazole Hybrids as Prospective Antioxidant Agents and Bacterial Urease Inhibitors: A Synergistic Computational and Experimental Approach DOI

Shamool Fatima,

Aamer Saeed,

Anees Babar

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141567 - 141567

Published: Feb. 1, 2025

Language: Английский

Citations

0
Synthesis, In Vitro Antimicrobial Activities, Molecular Docking, and ADMET Studies of Hydrazone‐Schiff Bases Bearing Ibuprofen Scaffold DOI
Muhammad Ayaz, Aftab Alam,

Zainab Zainab

et al.

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(14)

Published: April 1, 2025

Abstract In this research, we explore the synthesis and in vitro antibacterial activity of hydrazone Schiff base derivatives bearing ibuprofen nucleus. These were synthesized by treating with hydrazine hydrate presence 1,1‐carbonyldiimidazole (CDI) tetrahydrofuran (THF). The obtained hydrazide was further treated various benzaldehydes ethanol solvent containing acetic acid as a catalyst to get desired bases good yields. Structures these have been structurally deduced means modern spectroscopic techniques (FT‐IR, mass, 1 H‐NMR, 13 C‐NMR) screened against Gram‐positive andGram‐negative strains (ATCC) including Escherichia coli (ATCC 25922), Klebsiella pneumoniae BAA‐1705), Staphylococos aureus 33862), Pseudomonas aeruginosa 15442) quiet diverse results observed. All compounds series presented significant levels inhibition all tested (MIC range 0.019 1.25 mg/mL). Most active reported 2a 0.78 mg/mL) 2d (0.019 g/mL). Molecular docking investigation performed know binding interactions targeted enzyme's site.

Language: Английский

Citations

0
Synthesis of newly designed hydrazones, in vitro and in silico studies, and Structure-Activity Relationship DOI
Yusuf Sıcak, Eyüp Başaran, Burçin Türkmenoğlu

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1322, P. 140417 - 140417

Published: Oct. 18, 2024

Language: Английский

Citations

1
Novel coumarin-based acetohydrazide-1,2,3-triazole derivatives as urease enzyme inhibitors: synthesis, in vitro evaluation, and molecular dynamics simulation studies DOI Creative Commons

Hassan Sepehrmansourie,

Mohammad Reza Azimi,

Ahmad Ebadi

et al.

Heliyon, Journal Year: 2024, Volume and Issue: 11(1), P. e41321 - e41321

Published: Dec. 18, 2024

Language: Английский

Citations

1
QSAR aided design of potent c‐Met inhibitors using molecular docking, molecular dynamics simulation and binding free energy calculation DOI

Liyuan Guo,

Yulu Yang, Jian‐Bo Tong

et al.

Chemistry & Biodiversity, Journal Year: 2024, Volume and Issue: unknown

Published: Aug. 30, 2024

Abstract The mesenchymal‐epithelial transition factor (c‐Met) is a tyrosine kinase receptor protein, and excessive cell transformation can lead to cancer. Therefore, there an urgent need develop novel inhibitors by inhibiting the activity of c‐Met protein. In this study, 41 compounds are selected from reported literature, interactions between phenoxy pyridine derivatives tumor‐associated proteins systematically investigated using series computer‐assisted drug design (CADD) methods, aiming predict potential with high activity. Topomer CoMFA (q 2 =0.620, R =0.837) HQSAR =0.684, =0.877) models demonstrate level robustness. Further internal external validation assessments show applicability accuracy. Based on results model, structural fragments higher contribution values identified randomly combined fragment splice technique, result in total 20 predicted activities than template molecules. Molecular docking that these have good van der Waals forces target proteins. molecular dynamics ADMET predictions indicate Y4, Y5, Y14 as inhibitors. Among them, compound exhibits superior stability binding free energy −165.18 KJ/mol. These studies provide reference for future development inhibitory

Language: Английский

Citations

0
Synthesis, Urease Inhibitory Activity, Molecular Docking, Dynamics, MMGBSA and DFT Studies of Schiff Bases Bearing Benzimidazole Scaffold DOI
Abdul Shakoor,

Faheem Jan,

Sudais Rahman

et al.

Chemistry & Biodiversity, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 12, 2024

In this study, eleven hydrazone-Schiff bases bearing benzimidazole moiety were synthesized successfully via three step reactions and structures of these products deduced by HR-ESI-MS,

Language: Английский

Citations

0
Experimental spectra, quantum chemical methods molecular docking and research on fexofenadine: Experimental and theoretical approach DOI

G. Vijayakumari,

P. Divya,

N. Iyandurai

et al.

Spectroscopy Letters, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 16

Published: Nov. 18, 2024

Quantum mechanical features of fexofenadine, along with various spectroscopic experimental techniques. The predicted vibrational frequencies are comparable to the obtained spectra during molecular geometry and analysis processes. Utilizing Fukui function natural bond orbital analysis, sites that react within molecule were investigated. Theoretical approach Ultraviolet outcomes then checked spectra. most stable ligand-protein interactions found using docking in a biological investigation includes different receptors. Comprehensive molecule's pharmacokinetic profile encompassed drug-likeness assessment pharmaceutical properties, while dynamics simulations probed its stability, as outlined study's title.

Language: Английский

Citations

0