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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 ...
In Silico, SwissADME, and DFT Studies of Newly Synthesized Oxindole Derivatives Followed by Antioxidant Studies
(Hindawi, 2023)
The compounds were synthesized by refluxing 6-chlorooxindole with 2,3-dichlorobenzaldehyde and 2,6-dichlorobenzaldehyde in the presence of piperidine as a catalyst and characterized by spectroscopic analysis using 1H NMR, ...
Nitrobenzamido substitution on thiophene-3-carboxylate: Electrochemical investigation, antioxidant activity, molecular docking, DFT calculations
(Elsevier, 2023)
A novel nitro containing thiophene derivatives containing have been synthesized. In pharmaceutical chemistry, thiophene derivatives show a biological effect. Due to the promising antimicrobial, analgesic and anti-inflammatory, ...
Molecular modeling study on the water-electrode surface interaction in hydrovoltaic energy
(Nature, 2023)
The global energy problem caused by the decrease in fossil fuel sources, which have negative effects on human health and the environment, has made it necessary to research alternative energy sources. Renewable energy sources ...
Pyrimidine and cumene derivatives functionalized by hydroxy and methoxy: Computational insights in drug-likeness, ADM, and toxicity studies
(Elsevier, 2023)
The –OH and –OCH3 functionalized isopropyl cumene and isopropyl pyrimidine derivatives were designed and,
explored in terms of the ADM, and possible toxic effects in view of the medicinal and environmental. For this
goal, ...