Synthesis, computational analyses, antibacterial and antibiofilm properties of nicotinamide derivatives

Kafa, Ayşe Hümeyra Taşkın; Tüzün, Gamze; Güney, Elif; Aslan, Rukiye; Sayın, Koray; Tüzün, Burak; Ataseven, Hilmi

doi:10.1007/s11224-022-01927-x

Cited by 16 publications

(9 citation statements)

References 17 publications

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“…The best among these methods used is molecular docking, with which it is possible to examine the inhibitory activities of molecules for many diseases [43] . In the calculations, the numerical value of the docking score parameter, which is known to have the most activity of the molecule with the most negative value, is used to compare the inhibitory activities of the molecules [44] . All parameters obtained are given in Table 3.…”

Section: Resultsmentioning

confidence: 99%

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Synthesis, Biological Activity Evaluation and Molecular Docking of Imidazole Derivatives Possessing Hydrazone Moiety

Kekeçmuhammed

Tapera

Aydogdu

et al. 2023

Chemistry & Biodiversity

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In an attempt to identify potential active anticancer agents with low cytotoxic properties and CA inhibitors, a new series of hybrid compounds incorporating imidazole ring and hydrazone moiety as part of their structure were synthesized by aza‐Michael addition reaction followed by intramolecular cyclization. The structure of synthesized compounds was elucidated using various spectral techniques. Synthesized compounds were evaluated for their in vitro anticancer (prostate cell lines; PC3) and CA inhibitory (hCA I and hCA II) activity. Among them, some compound displayed remarkable anticancer activity and CA inhibitory activity with Ki values in range of 17.53±7.19–150.50±68.87 nM against cytosolic hCA I isoform associated with epilepsy, and 28.82±14.26–153.27±55.80 nM against dominant cytosolic hCA II isoforms associated with glaucoma. Furthermore, the theoretical parameters of the bioactive molecules were calculated to establish their drug‐likeness qualities. The proteins used for the calculations are prostate cancer protein (PDB ID: 3RUK and 6XXP). ADME/T analysis was carried out to examine the drug properties of the studied molecules.

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Section: Resultsmentioning

confidence: 99%

“…[43] In the calculations, the numerical value of the docking score parameter, which is known to have the most activity of the molecule with the most negative value, is used to compare the inhibitory activities of the molecules. [44] All parameters obtained are given in Table 3.…”

Section: Molecular Dockingmentioning

confidence: 99%

Synthesis, Biological Activity Evaluation and Molecular Docking of Imidazole Derivatives Possessing Hydrazone Moiety

Kekeçmuhammed

Tapera

Aydogdu

et al. 2023

Chemistry & Biodiversity

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“…These calculations are made to predict the active sites of molecules, to predict the interaction sites of molecules, and to examine the interactions with the proteins of which biological material is formed [39] . The most important factor that determines the activities of molecules with molecular docking calculations is the interaction between molecules and proteins, and as a result of these interactions, molecules try to inhibit proteins [40] . More interaction means more inhibition.…”

Section: Resultsmentioning

confidence: 99%

“…[39] The most important factor that determines the activities of molecules with molecular docking calculations is the interaction between molecules and proteins, and as a result of these interactions, molecules try to inhibit proteins. [40] More interaction means more inhibition. For this reason, the chemical interactions between the molecule and the protein have gained great importance, which are hydrogen bonds, polar and hydrophobic interactions, π-π and halogen.…”

Section: Theoretical Calculationmentioning

confidence: 99%

Isofraxidin: Antioxidant, Anti‐carbonic Anhydrase, Anti‐cholinesterase, Anti‐diabetic, and in Silico Properties

Durmaz,

Gulçin,

Taslimi

et al. 2023

ChemistrySelect

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The development of innovative pharmacological formulations for the treatment and prevention of various major diseases, including cancer, diabetes, and glaucoma, has been facilitated by some natural compounds. This study tested the inhibitory effects of isofraxidin on acetylcholinesterase, α‐glycosidase, and butyrylcholinesterase enzymes, as well as human carbonic anhydrase I and II (hCA I and II) isoenzymes. Esterase activity was used to gauge Isofraxidin's ability to inhibit CA (in vitro). For the isoenzymes hCA I and hCA II, the half maximal inhibitory concentration (IC50) values of isofraxidin were determined to be 67.61 and 52.42 nM, respectively. At the same manner, inhibition constant (Ki) values were determined as 12.58±0.50 and 4.41±0.35 nM, respectively. Then, IC50 value of compound for acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) were calculated as 18.50 and 10.75 nM, respectively. On the other hand, IC50 and Ki values of α‐glycosidase were determined as 55.16 and 56.81±2.30 nM, respectively. Additionally, the antioxidant properties of isofraxidin were investigated using techniques like 2,2′‐azino‐bis(3‐ethylbenzothiazoline‐6‐sulfonic acid) (ABTS), 1,1‐Diphenyl‐2‐picrylhydrazyl (DPPH), N,N‐dimethyl‐ρ‐phenylenediamine (DMPD), cupric ions (Cu2+) reducing antioxidant capacity (CUPRAC), and iron reduction procedures. Following the graphing of the antioxidant results, IC50 values were determined. As a result, the natural phenolic molecule showed strong profiles of inhibition profile. We therefore think that these findings may pave the way for novel therapeutic development for the management of some major illnesses. Several plant‐based natural substances and extracts have gained attention in recent years as potential inhibitors of α‐glycosidase enzyme. The activities of Isofraxidin molecule with various enzyme proteins were compared. Finally, ADME/T analysis was performed to predict the movements of Isofraxidin molecules in human metabolism.

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“…2 In addition, after surgical treatment the implantation of bacteria on the surface of wounds seriously threatens human health and is a major obstacle in the treatment of diseases. 3 To address these severe issues, antibiotics, 4,5 antimicrobial peptides, 6,7 and quaternary ammonium compounds 8,9 have been researched and widely used. Among them, antibiotics as effective antimicrobial drugs are extensively developed.…”

Section: Introductionmentioning

confidence: 99%

Synergistic photothermal antibacterial therapy enabled by multifunctional nanomaterials: progress and perspectives

Bai

Yang

Wen

et al. 2023

Mater. Chem. Front.

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Synthesis, computational analyses, antibacterial and antibiofilm properties of nicotinamide derivatives

Cited by 16 publications

References 17 publications

Synthesis, Biological Activity Evaluation and Molecular Docking of Imidazole Derivatives Possessing Hydrazone Moiety

Synthesis, Biological Activity Evaluation and Molecular Docking of Imidazole Derivatives Possessing Hydrazone Moiety

Isofraxidin: Antioxidant, Anti‐carbonic Anhydrase, Anti‐cholinesterase, Anti‐diabetic, and in Silico Properties

Synergistic photothermal antibacterial therapy enabled by multifunctional nanomaterials: progress and perspectives

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