Microwave-assisted synthesis, antioxidant activity, docking simulation, and DFT analysis of different heterocyclic compounds

MA Shalaby, AM Fahim, SA Rizk - Scientific Reports, 2023 - nature.com
In this investigation, pressure microwave irradiation was used to clarify the activity of 1-(2-
hydroxyphenyl)-3-(4-methylphenyl) prop-2-en-1-one (3) towards several active methylene …

1, 2, 3-Triazoles of 8-hydroxyquinoline and HBT: Synthesis and studies (DNA binding, antimicrobial, molecular docking, ADME, and DFT)

N Nehra, RK Tittal, VD Ghule - ACS omega, 2021 - ACS Publications
A new series of 1, 2, 3-triazole hybrids containing either 2-or 4-hydroxyphenyl benzothiazole
(2-or 4-HBT) and naphthalen-1-ol or 8-hydroxyquinoline (8-HQ) was synthesized in high …

New Benzimidazole‐Based Fe (III) and Cr (III) Complexes: Characterization, Bioactivity Screening, and Theoretical Implementations Using DFT and Molecular …

NAA Elkanzi, AM Ali, M Albqmi… - Applied Organometallic …, 2022 - Wiley Online Library
Two new Fe (III) and Cr (III) complexes had been synthesized and structurally characterized.
The new complexes were based on 2‐methyl‐benzimidazole (MB) and salicylic acid (H2L) …

Synthesis, molecular modeling study, and quantum-chemical-based investigations of isoindoline-1, 3-diones as antimycobacterial agents

I Ahmad, RH Pawara, RT Girase, AY Pathan… - ACS …, 2022 - ACS Publications
The condensation of phthalic anhydride afforded structurally modified isoindoline-1, 3-dione
derivatives with selected amino-containing compounds. The title compounds (2–30) have …

Design of Zr-MOFs by introducing multiple ligands for efficient and selective capturing of Pb (II) from aqueous solutions

X Liu, L Fu, H Liu, D Zhang, C **ong… - … Applied Materials & …, 2023 - ACS Publications
The existence of lead ions seriously affects the quality of many metal products in
metallurgical enterprises. Currently, the various methods of lead-ion removal tried by …

Antioxidant activity of novel nitrogen scaffold with docking investigation and correlation of DFT stimulation

MA Shalaby, AM Fahim, SA Rizk - RSC advances, 2023 - pubs.rsc.org
Heterocyclic scaffolds are frequently employed in drug development to treat a variety of
conditions, including cancers. These substances have the ability to engage covalently or …

Combined experimental thin films, TDDFT-DFT theoretical method, and spin effect on [PEG-H2O/ZrO2+ MgO] h hybrid nanofluid flow with higher chemical rate

AF Al-Hossainy, MR Eid - Surfaces and Interfaces, 2021 - Elsevier
The higher-order rate of reactions of spinning [PEG-H 2 O/ZrO 2] m mono, and [PEG-H 2
O/ZrO 2+ MgO] h hybrid nanofluid on an expanding surface is taken into account in the …

Solvent potential effects (topological aspects, electron excitation), spectral characterization and biological attributes of NLO active 1-(2, 4-dinitrophenyl)-2-((E)-3 …

JNC Mishma, VB Jothy, A Irfan, B Narayana… - Journal of Molecular …, 2023 - Elsevier
Density functional theory (DFT) method has many applications in relation to biological as
well as NLO behaviour. It emerged as the most economically viable method for studying …

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 …

Discovery of Multitarget-Directed Ligands from Piperidine Alkaloid Piperine as a Cap Group for the Management of Alzheimer's Disease

K Bhanukiran, SK Singh, R Singh… - ACS Chemical …, 2023 - ACS Publications
The naturally inspired multitarget-directed ligands (PC01–PC10 and PD01–PD26) were
synthesized from piperine for the management of Alzheimer's disease (AD). The compound …