Design, synthesis, biological evaluation and molecular docking studies of novel 1H-1,2,3-Triazole derivatives as potent inhibitors of carbonic anhydrase, acetylcholinesterase and aldose reductase

Anıl, Derya Aktaş; Aydın, Büşra; Demir, Yeliz; Türkmenoğlu, Burçin

doi:10.1016/j.molstruc.2022.132613

Cited by 68 publications

(45 citation statements)

References 87 publications

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“…In this study, to understand these interactions, all calculations were performed with the 2021-2 version of the Schrödinger 2021-2 (Schrödinger, LLC New York, ABD) software (Schrödinger Release 2021-2: Glide) graphical user wizard. In the method part of this study, the molecular docking protocol was applied as in previous studies (Anil et al, 2022;Çöl et al, 2022;Dadou et al, 2022;Kuzu et al, 2022).…”

Section: Methodsmentioning

confidence: 99%

Investigation of Nirmatrelvir with Different Crystal Structures Effective on SARS-CoV-2 by In Silico Approaches

Türkmenoğlu

2022

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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A pandemic has been declared in the world with the Covid-19 disease caused by the SARS-CoV-2 virus. Scientists on this disease, which is of antiviral origin, have been seeking treatment against SARS-CoV-2 with experimental and computational methods since December 2019. Nirmatrelvir (PF-07321332; NMV), the antiviral component of PAXLOVID™, has been introduced as an inhibitor of the main protease (MPro) of this disease, which is a threat to human health, SARS-CoV- 2. By analyzing the binding interactions between the target and the ligand as in silico with the molecular docking method of Computer Aided Drug Design (CADD), parameters such as amino acids in the binding site, docking score values, binding energy values can be determined. In this study, to six different binding parameters (Docking score, XP GScore, Glide evdw, Glide energy, Glide emodel, MM-GBSA ΔGBind) of Nirmatelvir, an orally taken drug, on the effective crystal structures (7O46, 7QBB, 7NEO, 7B77, 7B2U, 7B2J, 7NBT and 7TVX) of MPro in SARS-CoV-2, were investigated with Schrödinger 2021-2 (Schrödinger, LLC New York, ABD) software. It is presented in this study that different crystal structures have different interactions.

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Section: Methodsmentioning

confidence: 99%

Investigation of Nirmatrelvir with Different Crystal Structures Effective on SARS-CoV-2 by In Silico Approaches

Türkmenoğlu

2022

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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“…iv) Diabetes is characterized by hyperglycemia resulting from decreased tissue responses to insulin and/or insufficient insulin secretion at more points in the complex pathways of hormone action. [89] Another aim of this research is the determination effects of isolated compounds on AR and αglycosidase enzyme activity, which are important to the treatment of diabetes and other crucial diseases. As for AR, IC 50 values for isolated compounds showed in the range of 0.585 -0.704 μM (Table 2) and K i values in the range of 0.082 � 0.0008 -1.68 � 0.42 μM (Table 3).…”

Section: Enzyme Inhibition Studiesmentioning

confidence: 99%

Isolation of Some Phenolic Compounds from Plantago subulata L. and Determination of Their Antidiabetic, Anticholinesterase, Antiepileptic and Antioxidant Activity

Özaslan

Kaya

Demir

et al. 2022

Chemistry & Biodiversity

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In the current study, some phenolic compounds, including acteoside, isoacteoside, echinacoside, and arenarioside purified and characterized from Plantago subulata. These compounds were tested for its antioxidant potential, including Fe3+ and Cu2+ reductive ability and Fe2+ chelating effects. The inhibitory effects of isolated phenolic compounds were tested towards human carbonic anhydrase I and II isoenzymes (hCA I and hCA II), butyrylcholinesterase (BChE) acetylcholinesterase (AChE), aldose reductase (AR) and α‐glycosidase (α‐gly). Ki values were found these compounds in range of 0.24±0.05–1.38±0.34 μM against hCA I, 0.194±0.018–1.03±0.06 μM against hCA II, 0.043±0.01–0.154±0.02 μM against AChE, 3.92±1.08–11.93±4.45 μM against BChE, 0.082±0.0008–1.68±0.42 μM against AR, and 6.93±2.74–17.17±6.70 μM against α‐glycosidase. As a result, isolated compounds displayed inhibition effects against studied all metabolic enzymes. They are promising candidates for treating disorders like Alzheimer's disease, diabetes mellitus, glaucoma, leukemia, and epilepsy.

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“…The Maestro software in the Schrödinger 2021-2 Glide program [47] was used to perform all molecular docking studies [48]. Before the molecular docking study, the crystal structure of the enzyme and the preparation [49] of the ligand are included.…”

Section: Molecular Docking Studymentioning

confidence: 99%

“…Water molecules optimized by removing heteroatoms and co-factors. Molecule 2, used as the ligand was prepared and optimized using the LigPrep wizard [50] of the Schrödinger Software Suite and minimized using the OPLS2005 force field [48]. Grid box size was set to 20 Å Radius using the Grid Generation receptor implemented in Glide [48].…”

Section: Molecular Docking Studymentioning

confidence: 99%

“…Molecule 2, used as the ligand was prepared and optimized using the LigPrep wizard [50] of the Schrödinger Software Suite and minimized using the OPLS2005 force field [48]. Grid box size was set to 20 Å Radius using the Grid Generation receptor implemented in Glide [48]. Molecular docking calculations performed using the Standard Precision (SP) mode.…”

Section: Molecular Docking Studymentioning

confidence: 99%

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A New Schiff Base Molecule Prepared from Pyrimidine-2-thione: Synthesis, Spectral Characterization, Cytotoxic Activity, DFT, and Molecular Docking Studies

Kökbudak¹,

Türkmenoğlu²,

Akkoç³

2022

Adıyaman University Journal of Science

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Schiff base derivatives are some of the most widely used organic compounds for industrial purposes and they exhibit a broad range of biological activities. In this paper, a new Schiff base derivative (2) synthesized from the condensation reaction of 1-amino-5-benzoyl)-4phenylpyrimidine-2(1H)-thione (1) with 2-chlorobenzaldehyde. The new compound was characterized by 1 H, 13 C NMR, and FT-IR. The biological activity property of this compound was tested against two different cancer cell lines and a healthy human cell line. The results demonstrate that molecule 2 has antiproliferative activity. In molecular modeling studies, the interaction site was examined using the epidermal growth factor receptor (EGFR) tyrosine kinase domain. Alignment in molecular docking, surface mapping binding, amino acids, and binding energy calculated. Glide score energy was found to be -9.820 kcal/mol and it predicted that the bonding interaction is strong. Theoretical calculations were made to compare the experimental and theoretical data. These calculations were performed on the 6-31 G* basis set using the Density Functional Theory (DFT) method and Becke-3-Parameter-Lee-Yang-Parr (B3LYP).

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Design, synthesis, biological evaluation and molecular docking studies of novel 1H-1,2,3-Triazole derivatives as potent inhibitors of carbonic anhydrase, acetylcholinesterase and aldose reductase

Cited by 68 publications

References 87 publications

Investigation of Nirmatrelvir with Different Crystal Structures Effective on SARS-CoV-2 by In Silico Approaches

Investigation of Nirmatrelvir with Different Crystal Structures Effective on SARS-CoV-2 by In Silico Approaches

Isolation of Some Phenolic Compounds from Plantago subulata L. and Determination of Their Antidiabetic, Anticholinesterase, Antiepileptic and Antioxidant Activity

A New Schiff Base Molecule Prepared from Pyrimidine-2-thione: Synthesis, Spectral Characterization, Cytotoxic Activity, DFT, and Molecular Docking Studies

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