Journal ArticleDOI
Synthesis, spectroscopic characterizations, enzyme inhibition, molecular docking study and DFT calculations of new Schiff bases of sulfa drugs
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In this paper, new Schiff bases were synthesized (Z)-4-((4-(diethylamino)benzylidene)amino)-N-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide (L1) and (Z]-4-(4-(dimethylamino), amino amino) amino)-n-(5-methylisoxosol-3-yl), N-(5 -methylisocazol)-3 -yl)benedienesulfoneamide (About:
This article is published in Journal of Molecular Structure.The article was published on 2019-06-05. It has received 45 citations till now. The article focuses on the topics: Tyrosinase.read more
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DFT studies on vibrational and electronic spectra, HOMO-LUMO, MEP, HOMA, NBO and molecular docking analysis of benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate.
Mohammad Abdul Mumit,Tarun Kumar Pal,Ashraful Alam,Al-Amin-Al-Azadul Islam,Subrata Paul,Chanmiya Sheikh +5 more
TL;DR: The theoretical calculations of Benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate and in silico studies predicted that the compound has good drug like character.
Journal ArticleDOI
Synthesis, characterization, and anticancer activity of Schiff bases.
Noor Uddin,Faisal Rashid,Saqib Ali,Syed Ahmed Tirmizi,Iqbal Ahmad,Sumera Zaib,Muhammad Zubair,Paula L. Diaconescu,Muhammad Tahir,Jamshed Iqbal,Ali Haider +10 more
TL;DR: The pro-apoptotic mechanism for the active compound L5 was evaluated by fluorescence microscopy, cell cycle analysis, caspase-9 and -3 activity, reactive oxygen species production, and DNA binding studies that further strengthen the results of that L5 is a potent drug against cancer.
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Synthesis, spectra (FT-IR, NMR) investigations, DFT study, in silico ADMET and Molecular docking analysis of 2-amino-4-(4-aminophenyl)thiophene-3-carbonitrile as a potential anti-tubercular agent
Queen S. Obu,Hitler Louis,Joseph O. Odey,Ishegbe Joyce Eko,Shuaibu Ahijo Abdullahi,Tabe N. Ntui,Ofiong E. Offiong +6 more
TL;DR: The 2-amino-4-(4-aminophenyl)thiophene-3-carbonitrile (AI3) was synthesized and characterized experimentally by FT-IR, NMR and theoretically by quantum chemical calculations.
Journal ArticleDOI
Synthesis, spectroscopic characterizations, carbonic anhydrase II inhibitory activity, anticancer activity and docking studies of new Schiff bases of sulfa drugs
TL;DR: In this paper, the synthesis and biological evaluation of new Schiff bases incorporating (2]-hydroxy-5-methylbenzaldehyde sulfisoxazole (S2M-S1) and (S1M)-S1 were presented, and the synthesized compounds were characterized by FT-IR, 1H 13C NMR, LC-MS, magnetic susceptibility and conductivity measurements.
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Structure elucidation {spectroscopic, single crystal X-ray diffraction and computational DFT studies} of new tailored benzenesulfonamide derived Schiff base copper(II) intercalating complexes: Comprehensive biological profile {DNA binding, pBR322 DNA cleavage, Topo I inhibition and cytotoxic activity}.
TL;DR: Calculations based on Density functional theory (B3LYP/DFT), have been carried out to obtain energies of Frontier molecular orbitals and suggest non-covalent intercalative binding mode with more avid binding propensity of complex 1 compared to complex 2.
References
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
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Density-functional exchange-energy approximation with correct asymptotic behavior.
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A new and rapid colorimetric determination of acetylcholinesterase activity.
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An Updated Review of Tyrosinase Inhibitors
TL;DR: This article surveys tyrosinase inhibitors newly discovered from natural and synthetic sources and the inhibitory strength is compared with that of a standard inhibitor, kojic acid, and their inhibitory mechanisms are discussed.
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Impact of dietary polyphenols on carbohydrate metabolism.
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TL;DR: To confirm the implications of polyphenol consumption for prevention of insulin resistance, metabolic syndrome and eventually type 2 diabetes, human trials with well-defined diets, controlled study designs and clinically relevant end-points together with holistic approaches e.g., systems biology profiling technologies are needed.