Design, synthesis, spectroscopic characterizations, single crystal X-ray analysis,
 in vitro
 xanthine oxidase and acetylcholinesterase inhibitory evaluation as well as
 in silico
 evaluation of selenium-based
 N
 -heterocyclic carbene compounds

Kaya, Gülşen; Noma, Samir Abbas Ali; Celepci, Duygu Barut; Bayıl, İmren; Tok, Tuğba Taşkın; Gök, Yetkın; Ateş, Burhan; Aktaş, Aydın; Aygün, Muhıttın; Tezcan, Burcu

doi:10.1080/07391102.2022.2163696

Cited by 4 publications

(2 citation statements)

References 71 publications

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“…Molecular Dynamics (MD) Simulations were carried out to investigate the validity of the applied molecular docking studies. As known that MD simulation is a principal tool for proofing the stability of protein-ligand MD simulation provides detailed information on the fluctuations and conformational changes of proteins-ligand complex towards its stable conformation ( 18 ). Thus, in the present study, the MD simulations of the targeted human armadillo domain of APC (PDB ID: 3NMW) protein with selected ligands complexes have been conducted to establish the binding accuracy of 03, 29, and standard capecitabine to the targeted protein (PDB ID: 3NMW).…”

Section: Methodsmentioning

confidence: 99%

In silico evaluation of anti-colorectal cancer inhibitors by Resveratrol derivatives targeting Armadillo repeats domain of APC: molecular docking and molecular dynamics simulation

Akash,

Islam,

Bhuiyan

et al. 2024

Front. Oncol.

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Colorectal cancer is the second leading cause of cancer-related deaths. In 2018, there were an estimated 1.8 million cases, and this number is expected to increase to 2.2 million by 2030. Despite its prevalence, the current therapeutic option has a lot of side effects and limitations. Therefore, this study was designed to employ a computational approach for the identification of anti-cancer inhibitors against colorectal cancer using Resveratrol derivatives. Initially, the pass prediction spectrum of 50 derivatives was conducted and selected top seven compounds based on the maximum pass prediction score. After that, a comprehensive analysis, including Lipinski Rule, pharmacokinetics, ADMET profile study, molecular orbitals analysis, molecular docking, molecular dynamic simulations, and MM-PBSA binding free energy calculations. The reported binding affinity ranges of Resveratrol derivatives from molecular docking were -6.1 kcal/mol to -7.9 kcal/mol against the targeted receptor of human armadillo repeats domain of adenomatous polyposis coli (APC) (PDB ID: 3NMW). Specifically, our findings reported that two compounds [(03) Resveratrol 3-beta-mono-D-glucoside, and (29) Resveratrol 3-Glucoside] displayed the highest level of effectiveness compared to all other derivatives (-7.7 kcal/mol and -7.9 kcal/mol), and favorable drug-likeness, and exceptional safety profiles. Importantly, almost all the molecules were reported as free from toxic effects. Subsequently, molecular dynamic simulations conducted over 100ns confirmed the stability of the top two ligand-protein complexes. These findings suggest that Resveratrol derivatives may be effective drug candidate to manage the colorectal cancer. However, further experimental research, such as in vitro/in vivo studies, is essential to validate these computational findings and confirm their practical value.

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Section: Methodsmentioning

confidence: 99%

In silico evaluation of anti-colorectal cancer inhibitors by Resveratrol derivatives targeting Armadillo repeats domain of APC: molecular docking and molecular dynamics simulation

Akash,

Islam,

Bhuiyan

et al. 2024

Front. Oncol.

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“…with donepezil have been reported in various recently reported studies. [138][139][140][141][142][143][144][145][146][147][148][149][150][151][152][153][154][155] The interactions between the target protein and drug was reported as H bonds with Tyr122, Phe293, Arg294, alkyl bonds with Leu287, Trp284, and pipi stacking with Trp84, and carbon-hydrogen bond with Ser291, Val292, Tyr335. 156 The main interactions for donepezil were reported for H bonds, hydrophobic and pi-interactions with Trp88, Trp279, Phe288, Phe290, Phe330, Tyr334, Arg289.…”

Section: In Silico Studiesmentioning

confidence: 99%

**Major Bioactive Prenylated Flavonoids from Humulus lupulus L., Their Applications in Human Diseases and Structure-Activity Relationships (SAR) – A Review**

Comert Onder,

Kalin,

Sahin

et al. 2023

Pharm Sci

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In recent years, the incidence of cancers, inflammatory diseases, Alzheimer’s disease, glucose metabolism disorder and diabetes has increased alarmingly which demands more research into the discovery of new drug candidates to treat these human diseases. Main phytochemicals from Humulus lupulus L. (hops) have been demonstrated to have positive impacts on human health, and prenylated flavonoids are one of the major groups of bioactive phytochemicals found in this plant. Thus, this review summarizes the role of major prenylated components in hops in human diseases including cancer, inflammation and viral infections. In silico studies of prenylated bioactive compounds against various drug targets such as histone deactylases (HDACs), sirtuins (SIRTs), and acetylcholinesterase (AChE), and the molecular molecular interactions between protein and ligand have also been included. Furthermore, the structure-activity relationships (SAR) studies on these compounds are highlighted. This review concludes that the prenylated phytochemicals from H. lupulus L., including xanthohumol (XN), isoxanthohumol (IXN), 8-prenylnaringenin (8-PN) and 6-prenylnaringenin (6-PN), have promising roles in human health and may contribute to new drug discovery and development.

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Thioether-substituted Benzimidazolium Salts: Synthesis, Characterization, Crystal Structure, and Their Inhibitory Properties Against Acetylcholinesterase and Xanthine Oxidase

Yavuz

Noma

Şen

et al. 2023

Journal of Molecular Structure

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Design, synthesis, spectroscopic characterizations, single crystal X-ray analysis, in vitro xanthine oxidase and acetylcholinesterase inhibitory evaluation as well as in silico evaluation of selenium-based N -heterocyclic carbene compounds

Cited by 4 publications

References 71 publications

In silico evaluation of anti-colorectal cancer inhibitors by Resveratrol derivatives targeting Armadillo repeats domain of APC: molecular docking and molecular dynamics simulation

In silico evaluation of anti-colorectal cancer inhibitors by Resveratrol derivatives targeting Armadillo repeats domain of APC: molecular docking and molecular dynamics simulation

**Major Bioactive Prenylated Flavonoids from Humulus lupulus L., Their Applications in Human Diseases and Structure-Activity Relationships (SAR) – A Review**

Thioether-substituted Benzimidazolium Salts: Synthesis, Characterization, Crystal Structure, and Their Inhibitory Properties Against Acetylcholinesterase and Xanthine Oxidase

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