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Cyanomethylation of 2,3,4,9-tetrahydro-1H-carbazol-1-one based on using two different reagents: Antioxidant activity and DFT studies
(Elsevier, 2022)
C-2 and C-6 monoalkyl nitrile substituted reactant (1) , which constitute the tricyclic framework of car- bazole derivatives along with the substructure of the Strychnos alkaloids family, have been synthesized by using ...
Synthesis of thiophene derivatives: Substituent effect, antioxidant activity, cyclic voltammetry, molecular docking, DFT, and TD-DFT calculations
(Elsevier, 2022)
The efficient pathway 6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate derivatives have been synthesized. Due to the promising biochemical reactivity, the bioactive agent synthesis in the frame of the thiophene ...
Experimental and DFT Modeling Studies for the Adsorptive Removal of Reactive Dyes from Wastewater
(CRC Press Taylor Francis, 2022)
The current research demonstrates the adsorptive removal of RY-18, RR-2, RB-13, and RB-171 dyes
from wastewater samples using p-diethylaminomethylcalix[4]arene silica appended (DSA) resin.
The DSA resin shows high ...
Mathematical modeling studies for the adsorptive removal of ciprofloxacin drug from water samples using functionalized silica resin
(Elsevier, 2022)
Mathematical modeling studies for the adsorptive removal of ciprofloxacin drug from water samples using functionalized silica resin
A novel series of tetrahydrothieno[2,3-c]pyridin-2-yl derivatives: fluorescence spectroscopy and BSA binding, ADMET properties, molecular docking, and DFT studies
(RSC Publishing, 2023)
In this study, a series of substituted tetrahydrothieno[2,3-c]pyridin-2-yl (THTP) derivatives, i.e., C1–C3 and N1–N3, was synthesized in one step using 2-amino-5,5,7,7-tetramethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine- ...
Copper(II) chelates derived from an N,N,O-tridentate 2-pyridinecarboxaldehyde-N4-phenylsemicarbazone: Synthesis, spectral aspects, crystal structure, FMO and NBO analysis
(Elsevier, 2023)
Seven novel Cu(II) complexes [Cu(HPySc)Cl2] (1), [Cu2(PySc)2(NO3)2]·H2O (2), [Cu(HPySc)(SO4)]·½H2O (3), [Cu2(PySc)2(OAc)2]·CH3OH (4), [Cu2(PySc)2Br2]·H2O (5), [Cu(PySc)(NCS)]·2H2O (6) and [Cu2(PySc)2(N3)2] (7) with ...
Physicochemical properties, drug likeness, ADMET, DFT studies, and in vitro antioxidant activity of oxindole derivatives
(Elsevier, 2023)
Poor pharmacokinetic and safety profiles create significant hurdles in the drug development process. This work focuses on a detailed understanding of drug discovery interplay among physicochemical, pharmacokinetic, toxicity ...
Substituted naphthoxy-phthalonitrile derivatives: Synthesis, substituent effects, DFT, TD-DFT Calculations, antimicrobial properties and DNA interaction studies
(Elsevier, 2023)
Herein, substituted-naphthol derivatives 4a–e were synthesized in two steps, namely the Diels Alder cycloaddition and Cu-catalyzed aromatization reactions, respectively. Then, pththalonitrile derivatives 7–12 have been ...
Efficient synthesis of chromeno[2,3-b]pyridine derivatives using Zn (OTf)2 as a catalyst: DFT computations, molecular docking and ADME Studies
(Elsevier, 2023)
An efficient method was developed for the synthesis of chromeno[2,3-b]pyridine derivatives by using Zn(OTf)2 (Zinc trifluoromethanesulfonate) via one-pot [3 + 3] cascade annulation methods using 2-amino-4H-chromen-4-one ...
An efficient new method of ytterbium(III) triflate catalysis approach to the synthesis of substituted pyrroles: DFT, ADMET, and molecular docking investigations
(Elsevier, 2023)
In this study, the one-pot synthetic methodology for the preparation of substituted pyrroles with diethyl acetylene-dicarboxylate is reported for the various pyrrole derivatives via the Trifimow synthesis process from ...