Biological evaluation and in silico molecular docking studies of Abies cilicica (Antoine &amp; Kotschy) Carrière) resin

Güçlü, Gülşen; Taş, Ayça; Dinçer, Emine; Uçar, Esra; Berisha, Avni; Dural, Emrah; SİLİG, Yavuz

doi:10.1016/j.molstruc.2023.135740

Cited by 7 publications

(2 citation statements)

References 23 publications

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“…The practice of blind docking proteins and ligands is a powerful tool for investigating the intricacies of biological systems and enhancing drug development efforts. [58,59] The broad adoption of blind docking has been facilitated by recent improvements in discriminating protein structures, which have shown complicated protein architectures. This discovery not only reveals a more profound comprehension of protein structures but also creates opportunities for novel targeted treatment strategies, requiring the utilization of blind docking procedures.…”

Section: Molecular Docking Analysismentioning

confidence: 99%

New Azo Derivative of β‐Diketones and Its Cu(II), Co(II) Complexes: Synthesis, Theoretical Study and Biological Activity

Tahirli,

Sadeghian,

Aliyeva

et al. 2024

Chemistry & Biodiversity

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The paper is focused on biological activity and theoretical study of the structure and properties of a new azo derivative of β‐diketones and its complexes with some metals. The aim of our work was to study the structure and properties of the newly synthesized compound as well as to theoretically determine the possibility of complex formation with the Cu(II) or Co(II) ions. A compound with the same substituents R1 = R2 = CH3 was chosen for the study. A synthesized azo compound based on 4‐amino antipyrine and its complexes with Cu(II), Co(II) in solution and solid phase is reported. The structures of these compounds have been testified by X‐ray, IR and NMR spectroscopy. The combined experimental and theoretical approach was used. To study the structure and properties of the synthesized compound, as well as its possible complex formation with the Cu(II), quantum‐chemical calculations were carried out the 6‐31G basis set and the electron density functional theory (DFT) method. These 3‐(1‐phenyl‐2,3‐dimethyl‐pyrazolone‐5) azopentadione‐2,4 (PDPA) with Cu(II) and Co(II) complexes had effective inhibition against butyrylcholinesterase and acetylcholinesterase. IC50 values were found as 19.03, 3.64 µM for AChE and 28.47, 8.01 µM for BChE, respectively. Cholinesterase inhibitors work to slow down the acetylcholine's deterioration.

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Section: Molecular Docking Analysismentioning

confidence: 99%

New Azo Derivative of β‐Diketones and Its Cu(II), Co(II) Complexes: Synthesis, Theoretical Study and Biological Activity

Tahirli,

Sadeghian,

Aliyeva

et al. 2024

Chemistry & Biodiversity

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“…Whether it involves elucidating the intricacies of cellular signaling pathways, deciphering the finely tuned mechanisms governing protein regulation, or unraveling the complex pathways underpinning various diseases, predictive modeling of protein-small molecule interactions assumes a central role in advancing our comprehension of these intricate biological processes. Essentially, it acts as a guiding beacon, illuminating the path forward in the pursuit of new therapies and breakthroughs in the field of medicine [29,30]. Additionally, precision in forecasting interactions between proteins and small molecules constitutes an essential requirement in the domain of drug development.…”

Section: Dna Bindingmentioning

confidence: 99%

New Zwitterionic Imidazolones with Enhanced Water Solubility and Bioavailability: Synthesis, Anticancer Activity, and Molecular Docking

Abu-Jabal,

Ghareeb,

Smadi

et al. 2023

Chemistry

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Finding an effective anticancer drug to combat cancer cell resistance remains a challenge. Herein, we synthesized a new series of imidazolone derivatives 4a–4i and assessed their anticancer activities against liver cancer cells (Hep3B), Hela cells, and normal LX2 cells. The imidazolne derivatives were synthesized by the condensation cyclization reaction using the natural product vanillin as a starting material. Among the synthesized imidazolones are those with an alkyl sulfate moiety that are water-soluble and showed enhanced anticancer activity against the tested cancer cells. The anticancer testing results showed that compound 4d with the NO2 group at position 4 of the benzene ring was superior to the other compounds; it showed an IC50 value of 134.2 ± 4.4 µM against Hep3B cells, while compound 4h with the pyridyl moiety showed the highest cytotoxicity against Hela cells with an IC50 of 85.1 ± 2.1 µM. The anticancer activity of some imidazolones was greatly enhanced by adding to them the zwitterionic properties that made them more polar and water-soluble. DNA binding studies with compounds 4a1, 4d, and 4g indicated a docking score ranging from approximately −6.8 to −8.7 kcal/mol. This could be attributed to the outstanding interaction between the molecule and the DNA binding sites, which primarily relies on its inherent capability to establish hydrogen bonds, facilitated by the electron pair present at the oxygen atoms and the drug’s amino group. In conclusion, water-soluble imidazolone with zwitterionic functionality could be a promising tool for the development of anticancer medication. To outline the general idea and the relationships for the effect of the developed compounds under study, as well as their mechanism of action, further extensive research is also necessary.

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New solvated Mo(VI) complexes of isatin based asymmetric bisthiocarbohydrazones as potent bioactive agent: synthesis, DFT-molecular docking studies, biological activity evaluation and crystal structures

Kaya,

Erçağ,

Kaya

et al. 2024

Biometals

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Biological evaluation and in silico molecular docking studies of Abies cilicica (Antoine & Kotschy) Carrière) resin

Cited by 7 publications

References 23 publications

New Azo Derivative of β‐Diketones and Its Cu(II), Co(II) Complexes: Synthesis, Theoretical Study and Biological Activity

New Azo Derivative of β‐Diketones and Its Cu(II), Co(II) Complexes: Synthesis, Theoretical Study and Biological Activity

New Zwitterionic Imidazolones with Enhanced Water Solubility and Bioavailability: Synthesis, Anticancer Activity, and Molecular Docking

New solvated Mo(VI) complexes of isatin based asymmetric bisthiocarbohydrazones as potent bioactive agent: synthesis, DFT-molecular docking studies, biological activity evaluation and crystal structures

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