KaydedilenlerDerginizi ekleyin

Dergiler / Bitlis Eren Üniversitesi Fen Bilimleri Dergisi / 2023 / Cilt: 12 Sayı: 3

A Novel Anthraquinone-Based Azo Compound: Synthesis, Quantum Chemical Calculations and Investigation of ADMET Properties

Mehmet ULUTÜRK
Çiğdem KARABACAK ATAY
Bülent DEDE
Tahir TİLKİ
Sayfa
660–672
Yayın Tarihi
2023-09-28
DOI
—
🏛️Bu makalenin bibliyografik verileri ve tam metin bağlantısı DergiPark üzerinden sağlanmıştır.
DergiPark Kaydı ↗
✨

Yapay Zeka Hızlı Bakış & Çıkarımlar

AI Insight
⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

The outcomes demonstrated that by having ADMET properties, this newly synthesized compound has the potential to be a drug.

📌 3 Maddede Bu Makale

🎯
Amaç & Hipotez:This study involved the synthesis of the potentially drug candidate 2-((9,10-dioxo-9,10-dihydroanthracen-2-yl)diazenyl)-5-hydroxybenzoic acid (DHA), the elucidation of its structure using spectroscopic techniques and the determination of the compound's lowest energy structure using the DFT/B3LYP method and the 6-311G(d,p) basis set.
📊
Temel Bulgular & Veri:Additionally, the predicted toxicity class and LD50 value for the DHA were established.
💡
Sonuç & Katkı:The outcomes demonstrated that by having ADMET properties, this newly synthesized compound has the potential to be a drug.
🔬Tür:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Azo · Anthraquinone · DFT

Abstract

This study involved the synthesis of the potentially drug candidate 2-((9,10-dioxo-9,10-dihydroanthracen-2-yl)diazenyl)-5-hydroxybenzoic acid (DHA), the elucidation of its structure using spectroscopic techniques and the determination of the compound's lowest energy structure using the DFT/B3LYP method and the 6-311G(d,p) basis set. The compound's vibration frequencies and NMR chemical shift values were then determined using optimized geometry. The three-dimensional molecular electrostatic potential (MEP) map of the compound and the HOMOs-LUMOs and molecular orbital energies were examined using the DFT approach. The compound's ADMET properties were then determined, and its potential for usage as a drug was assessed. Additionally, the predicted toxicity class and LD50 value for the DHA were established. The outcomes demonstrated that by having ADMET properties, this newly synthesized compound has the potential to be a drug.

🔖

Bu Makaleye Atıf Yap

ULUTÜRK, M., ATAY, Ç. K., DEDE, B., TİLKİ, T. (2023). A Novel Anthraquinone-Based Azo Compound: Synthesis, Quantum Chemical Calculations and Investigation of ADMET Properties. Bitlis Eren Üniversitesi Fen Bilimleri Dergisi, Cilt: 12 Sayı: 3, 660–672. https://ajindex.com/articles/966001

📄 Tam Metin PDF Okuyucu

📄

PDF görüntüleyici hazırlanıyor...

Kaynakça (12)

  1. Y. Liu, M. S. T. Mapa and R. L. Sprando, “Anthraquinones inhibit cytochromes P450 enzyme activi-ty in silico and in vitro,” J. Appl. Toxicol., vol. 41(9), pp.1438-1445, 2021
  2. H. Küçükbay, F. M. Parladı, F. Z. Küçükbay, A. Angeli, G. Bartolucci and C.T. Supuran, “Synthesis, antioxidant and carbonic anhydrase inhibitory properties of monopeptide-anthraquinone conju-gates,” Org. Commun., vol. 14, no.3, pp. 255-269, 2021
  3. U. Parladı, Ü. Yılmaz, S. A. A. Noma, B. Ateş and H. Küçükbay, “Synthesis of new anthraquinone compounds and evaluation of their considerable xanthine oxidase inhibitory activities,” ARKIVOC, vol. 2022, pp. 158-167, 2022
  4. L. Dufossé, “Anthraquinones, the Dr Jekyll and Mr Hyde of the food pigment family,” Food Res. Int., vol. 65, Part B, pp. 132-136, November 2014
  5. J. Duval, V. Pecher, M. Poujol and E. Lesellier, “Research advances for the extraction, analysis and uses of anthraquinones: A review,” Indust. Crops and Products, vol. 94, pp. 812–833, 2016
  6. S. C. Chien, Y. C. Wu, Z. W. Chen and W. C. Yang, “Naturally occurring anthraquinones: chemis-try and therapeutic potential in autoimmune diabetes,” Hindawi Publishing Corporation Evidence-Based Complementary and Alternative Medicine, pp. 1-13, March 2015
  7. F. Zhao, S. Zhao, J. T. Han, Y. F. Wang, Y. N. Wang and C. H. Wang, “Antiviral anthraquinones from the roots of Knoxia valerianoides,” Phytochem. Lett., vol. 11, pp. 57-60, March 2015
  8. J. Singh, Y. Hussain, S. Luqman and A. Meena, “Purpurin: A natural anthraquinone with multifac-eted pharmacological activities,” Phytother. Res., vol. 35, no. 5, pp. 2418-2428, 2021
  9. A. Ntemafacka, R. V. Singh, S. Ali, J. R. Kuiate and Q. P. Hassan, “Antiviral potential of anthra-quinones from Polygonaceae, Rubiaceae and Asphodelaceae: Potent candidates in the treatment of SARS-COVID-19, A comprehensive review,” South African Journal of Botany, vol. 151, Part A, pp. 146-155, December 2022
  10. A. Daina, O. Michielin and V. Zoete, “iLOGP: A simple, robust and efficient description of n-octanol/water partition coefficient for drug design using the GB/SA approach,” J. Chem. Inform. and Model., vol. 54, no. 12, pp. 3284-3301, 2014
  11. A. Daina, O. Michielin and V. Zoete, “SwissADME: A free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules,” Sci. Rep., vol. 7, pp. 1-13, 2017
  12. M. Gökalp, B. Dede, Ç. Karabacak Atay and T. Tilki, “Triazole based azo molecules as poten