The Effect of Electron Donor and Withdrawing Groups Attached to 1,2,3-Selendiazole Based Compounds on Anti-Cancer Properties

Usman MUHAMMAD SANI; Sultan ERKAN

Makale detayları

The Effect of Electron Donor and Withdrawing Groups Attached to 1,2,3-Selendiazole Based Compounds on Anti-Cancer Properties

Yazarlar:

Usman MUHAMMAD SANI | Sultan ERKAN

Yayıncı:

Niyazi BULUT

Ana Başlıklar:

Kimya mühendisliği

Dergi:

Journal of Physical Chemistry and Functional Materials 2021 Vol.4 Issue 1, pp.17-23

Belge Tipi:

Makale

Yayın Tarihi:

8/2021

Belge Dili:

İngilizce

Document ID (Org No.):

2000492693

Sıklık:

İki Yıllık

eISSN:

2651-3080

pISSN:

2651-3080

Özet:

 

The optimized structure of 1,2,3-selendiazole based compounds 9c, 9c-1 and 9c-2 was obtained at the B3LYP/6-31G+(d) level. The highest occupied molecular orbital energy (EHOMO), the lowest unoccupied molecular orbital energy (ELUMO), the energy gap (ΔE), hardness (η), softness (σ), electronegativity (χ), chemical potential (μ), global molecular Quantum parameters such as electrophilicity (ω) index, global molecular nucleophilicity (ɛ) index, the electron accepting (ω+) and electron donating (ω-) powers were compared. Different from 9c, the effects of ethyl and chloro substituents on 1,2,3-selendiazole were examined. It has been found that ethyl and chlorine substituents change their inhibition activities according to their electron donating properties. Molecular electrostatic potential maps and frontier molecular orbital contour diagrams of the investigated compounds were obtained. Electrophilic and nucleophilic regions were determined. 9c was docked against a breast cancer (MCF7) cell line to investigate the antitumor activities of compounds 9c-1 and 9c-2. Molecular insertion results were found to be higher than 9c-2 versus MCF-7 cell line.

Makale detayları

The Effect of Electron Donor and Withdrawing Groups Attached to 1,2,3-Selendiazole Based Compounds on Anti-Cancer Properties

Yazarlar: Usman MUHAMMAD SANI | Sultan ERKAN

Yayıncı: Niyazi BULUT

Ana Başlıklar: Kimya mühendisliği

Dergi: Journal of Physical Chemistry and Functional Materials 2021 Vol.4 Issue 1, pp.17-23

Belge Tipi: Makale

Yayın Tarihi: 8/2021

Belge Dili: İngilizce

Document ID (Org No.): 2000492693

Sıklık: İki Yıllık

eISSN: 2651-3080

pISSN: 2651-3080

Sayı

Yazarlar:

Usman MUHAMMAD SANI | Sultan ERKAN

Yayıncı:

Niyazi BULUT

Ana Başlıklar:

Kimya mühendisliği

Dergi:

Journal of Physical Chemistry and Functional Materials 2021 Vol.4 Issue 1, pp.17-23

Belge Tipi:

Makale

Yayın Tarihi:

8/2021

Belge Dili:

İngilizce

Document ID (Org No.):

2000492693

Sıklık:

İki Yıllık

eISSN:

2651-3080

pISSN:

2651-3080