Analyzing Indole-fused benzooxazepines as inhibitors of apoptosis pathway-related proteins using multifaceted computational medicinal chemistry
I Azad, P Anand, AK Dwivedi, S Saha… - Journal of Molecular …, 2023 - Elsevier
In this study, quantum chemical (QC) investigations, virtual screening, molecular docking,
and molecular dynamics analysis of indole-fused benzooxazepines derivatives (IFBOs) are …
and molecular dynamics analysis of indole-fused benzooxazepines derivatives (IFBOs) are …
Investigation of structural, electronic properties and docking calculations of some boron complexes with norfloxacin: A computational research
Quantum chemical calculations are performed over BF 2 R (1), B (NO) 2 R (2), B (CN) 2 R
(3) and B (CH 3) 2 R (4)[R: 1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1, 4-dihydroquinoline-3 …
(3) and B (CH 3) 2 R (4)[R: 1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1, 4-dihydroquinoline-3 …
Determination of structural, spectral, electronic and biological properties of tosufloxacin boron complexes and investigation of substituent effect
Quantum chemical calculations are performed over some boron complexes with
tosufloxacin. Boron complex with fluorine atoms are optimized at HF/6-31+ G (d), B3LYP/6 …
tosufloxacin. Boron complex with fluorine atoms are optimized at HF/6-31+ G (d), B3LYP/6 …
Quantum chemical investigation of levofloxacin-boron complexes: a computational approach
Quantum chemical calculations are performed over some boron complexes with
levofloxacin. Boron complex with fluorine atoms are optimized at three different methods …
levofloxacin. Boron complex with fluorine atoms are optimized at three different methods …
Computational investigations of trans‑platinum (II) oxime complexes used as anticancer drug
Some platinum oxime complexes are optimized at HF/CEP-31G level which has been
reported as the best level for these type complexes in the gas phase. IR spectrum is …
reported as the best level for these type complexes in the gas phase. IR spectrum is …
[PDF][PDF] Proapoptotic protein Smac mediates apoptosis in ovarian cancer cells when treated with carpachromene
Y Song, J Wang, C Zhang, Y Yu… - Arch. Med …, 2021 - archivesofmedicalscience.com
Introduction: We investigated carpachromene in cytotoxicity studies against a common
human ovarian cancer cell line, ie SW 626, in vitro. Interestingly, we obtained significantly …
human ovarian cancer cell line, ie SW 626, in vitro. Interestingly, we obtained significantly …
Determination of Inhibition Mechanism of Mono-Azo Naphthylamine Dyes: A Computational Corrosion Study
N Karakuş - Turkish Computational and Theoretical Chemistry, 2017 - dergipark.org.tr
Some mono azo naphthylamine dyes are optimized by using HF, B3LYP and M062X with 6-
31G (d) level in gas phase. The best level is found as HF/6-31G (d) level in gas phase. A …
31G (d) level in gas phase. The best level is found as HF/6-31G (d) level in gas phase. A …
Molecular Docking, Potentiometric and Thermodynamic Studies of Some Azo Compounds
The proton-ligand dissociation constant of 5-(4′-alkylphenylazo)-3-phenylamino-2-
thioxothiazolidin-4-one (HL n)(n= 1, R=–CH 3; n= 2,–H and n= 3,–Cl) and metal–ligand …
thioxothiazolidin-4-one (HL n)(n= 1, R=–CH 3; n= 2,–H and n= 3,–Cl) and metal–ligand …
[NAVEDBA][C] Hesaplamalı kimya yöntemleriyle bazı bor komplekslerinin yapısal ve elektronik özelliklerinin incelenmesi
K Sayin - Fen Bilimleri Enstitüsü