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Microwave-assisted synthesis, antioxidant activity, docking simulation, and DFT analysis of different heterocyclic compounds
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 …
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)
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 …
(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 …
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) …
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
The condensation of phthalic anhydride afforded structurally modified isoindoline-1, 3-dione
derivatives with selected amino-containing compounds. The title compounds (2–30) have …
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 …
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
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 …
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
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 …
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 …
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 …
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
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 …
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
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 …
synthesized from piperine for the management of Alzheimer's disease (AD). The compound …