Tetrazoles as carboxylic acid isosteres: chemistry and biology

MA Malik, MY Wani, SA Al-Thabaiti… - Journal of Inclusion …, 2014 - Springer
Tetrazoles are often used as metabolism-resistant isosteric replacements for carboxylic
acids in SAR-driven medicinal chemistry analogue syntheses. Tetrazoles have not been …

Investigation on structural, spectroscopic, DFT, biological activity and molecular docking simulation of essential oil Gamma-Terpinene

A Zochedh, M Priya, A Shunmuganarayanan… - Journal of Molecular …, 2022 - Elsevier
Density functional theory (DFT) quantum chemical computations were used to explore the
structural and spectroscopic characteristics of the Gamma terpinene molecule in this study …

N, N-Bis (2, 4-dihydroxy benzaldehyde) benzidine: Synthesis, characterization, DFT, and theoretical corrosion study

RA Omer, KM Ahmed, KA Omar, WM Hamad… - Journal of Molecular …, 2024 - Elsevier
In this work, a new compound, N, N-Bis (2, 4-dihydroxy benzaldehyde) benzidine (III), was
synthesized by utilizing acetic acid-mediated condensation of two reactants, benzidine (I) …

Influence of end-capped modifications in the nonlinear optical amplitude of nonfullerene-based chromophores with a D− π–A architecture: a DFT/TDDFT study

M Khalid, M Zafar, S Hussain, MA Asghar, RA Khera… - ACS …, 2022 - ACS Publications
Nonlinear optical (NLO) materials have several uses in many fields such as solid physics,
biology, medicine, nuclear physics, and material research. Therefore, a series of …

[HTML][HTML] Experimental, DFT and theoretical corrosion study for 4-(((4-ethyl-5-(thiophen-2-yl)-4H-1, 2, 4-triazole-3-yl) thio) methyl)-7, 8-dimethyl-2H-chromen-2-one

AE Parlak, RA Omar, P Koparir, MI Salih - Arabian Journal of Chemistry, 2022 - Elsevier
Abstract In this work, 4-(((4-ethyl-5-(thiophen-2-yl)-4H-1, 2, 4-triazole-3-yl) thio) methyl)-7, 8-
dimethyl-2H-chromen-2-one was synthesized by acetone-mediated condensation of 4 …

Insighting the inhibitory potential of novel modafinil drug derivatives against estrogen alpha (ERα) of breast cancer through a triple hybrid computational methodology

A Saba, F Sarwar, S Muhammad, M Ilyas, J Iqbal… - Journal of molecular …, 2022 - Elsevier
Breast cancer (Bc a) is the prominent, most commonly detected, and the leading cause of
mortality among women. Estrogen receptor alpha (ERα) is considered an important receptor …

Molecular structure, vibrational spectra, NMR, UV, NBO, NLO, HOMO-LUMO and molecular docking of 2-(4, 6-dimethyl-1-benzofuran-3-yl) acetic acid (2DBAA) …

SM Hiremath, A Suvitha, NR Patil, CS Hiremath… - Journal of Molecular …, 2018 - Elsevier
This paper reports the experimental and theoretical FT-IR, FT-Raman, 1 H NMR, 13 C NMR
and UV–Vis spectral studies on 2-(4, 6-dimethyl-1-benzofuran-3-yl) acetic acid (2DBAA) …

[PDF][PDF] Computer-aided analysis of biochanin-a as a potential breast cancer drug based on dft, molecular docking, and pharmacokinetic studies

M Priya, A Zochedh, K Chandran… - Letters in Applied …, 2022 - nanobioletters.com
Breast cancer is the most often diagnosed and deadliest type of cancer in the world.
Biochanin A is a naturally available isoflavone with various biological and pharmacological …

Synthesis, crystal structure, electrochemical and anti-corrosion studies of Schiff base derived from o-toluidine and o-chlorobenzaldehyde

EE Elemike, DC Onwudiwe, HU Nwankwo… - Journal of Molecular …, 2017 - Elsevier
In this report, a Schiff base, EN-(2-chlorobenzylidiene)-2-methylaniline, has been
synthesized and characterized using Elemental analysis, MS, FTIR, and NMR (1 H and 13 …

Synthesis, Characterization and DFT Study of 1-(3-Mesityl-3-methylcyclobutyl)-2-((4-phenyl-5-(thiophen-2-yl)-4H-1, 2, 4-triazol-3-yl) thio) ethan-1-one

RA Omer, P Koparir, M Koparir, RF Rashid… - Protection of Metals and …, 2022 - Springer
(3-Mesityl-3-methylcyclobutyl)-2-((4-phenyl-5-(thiophen-2-yl)-4H-1, 2, 4-triazol-3-yl) thio)-
ethan-1-one was successfully synthesized in this work by condensation of 4-phenyl-5 …