The study on QSAR and relations between molecular descriptors of 5, 8-quinoline quinones derivatives

Yadigar Gülseven Sıdır; İsa Sıdır

Makale detayları

The study on QSAR and relations between molecular descriptors of 5, 8-quinoline quinones derivatives

Yazarlar:

Yadigar Gülseven Sıdır | İsa Sıdır

Yayıncı:

Gazi University

Ana Başlıklar:

Engineering

Dergi:

Gazi University Journal of Science Vol.36 Issue 4, pp.1795-1809

Belge Tipi:

Makale

Yayın Tarihi:

1/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001293553

pISSN:

2147-1762

Anahtar kelimeler:

Özet:

 The electronic, hydrophobic and global reactivity parameters of modeled 28 different 5,8-quinolinequinone derivatives have been calculated using DFT B3LYP6-31Gd,p method and basis set. The molecular descriptors are chosen molecular polarizability, dipole moment, frontier molecular orbital energy, molecular volume, ionization potential, electron affinity, electronegativity, molecular hardness, molecular softness, electrophilic index, molar refractivity, octanolwater partition coefficient, entropy and capacity of heat. The relations between molecular descriptors have been investigated dependent on their correlations. QSARQSPR models have been derived for anti-proliferative and anti-inflammatory activity of these 5, 8-quinolinequinone s derivatives. The dependence of the electronegativity parameter on both electronic and thermochemical parameters is found to be the best correlated parameter.

 The electronic, hydrophobic and global reactivity parameters of modeled 28 different 5,8-quinolinequinone derivatives have been calculated using DFT B3LYP6-31Gd,p method and basis set. The molecular descriptors are chosen molecular polarizability, dipole moment, frontier molecular orbital energy, molecular volume, ionization potential, electron affinity, electronegativity, molecular hardness, molecular softness, electrophilic index, molar refractivity, octanolwater partition coefficient, entropy and capacity of heat. The relations between molecular descriptors have been investigated dependent on their correlations. QSARQSPR models have been derived for anti-proliferative and anti-inflammatory activity of these 5, 8-quinolinequinone s derivatives. The dependence of the electronegativity parameter on both electronic and thermochemical parameters is found to be the best correlated parameter.

 The electronic, hydrophobic and global reactivity parameters of modeled 28 different 5,8-quinolinequinone derivatives have been calculated using DFT B3LYP6-31Gd,p method and basis set. The molecular descriptors are chosen molecular polarizability, dipole moment, frontier molecular orbital energy, molecular volume, ionization potential, electron affinity, electronegativity, molecular hardness, molecular softness, electrophilic index, molar refractivity, octanolwater partition coefficient, entropy and capacity of heat. The relations between molecular descriptors have been investigated dependent on their correlations. QSARQSPR models have been derived for anti-proliferative and anti-inflammatory activity of these 5, 8-quinolinequinone s derivatives. The dependence of the electronegativity parameter on both electronic and thermochemical parameters is found to be the best correlated parameter.

 The electronic, hydrophobic and global reactivity parameters of modeled 28 different 5,8-quinolinequinone derivatives have been calculated using DFT B3LYP6-31Gd,p method and basis set. The molecular descriptors are chosen molecular polarizability, dipole moment, frontier molecular orbital energy, molecular volume, ionization potential, electron affinity, electronegativity, molecular hardness, molecular softness, electrophilic index, molar refractivity, octanolwater partition coefficient, entropy and capacity of heat. The relations between molecular descriptors have been investigated dependent on their correlations. QSARQSPR models have been derived for anti-proliferative and anti-inflammatory activity of these 5, 8-quinolinequinone s derivatives. The dependence of the electronegativity parameter on both electronic and thermochemical parameters is found to be the best correlated parameter.

Makale detayları

The study on QSAR and relations between molecular descriptors of 5, 8-quinoline quinones derivatives

Yazarlar:

Yadigar Gülseven Sıdır | İsa Sıdır

Yayıncı:

Gazi University

Ana Başlıklar:

Engineering

Dergi:

Gazi University Journal of Science Vol.36 Issue 4, pp.1795-1809

Belge Tipi:

Makale

Yayın Tarihi:

1/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001293553

pISSN:

2147-1762

5-8-Quinolinequinones

DFT

QSAR

QSPR

Biological activity5-8-Quinolinequinones

DFT

QSAR

QSPR

Biological activity

Sayı

Makale detayları

Yazarlar: Yadigar Gülseven Sıdır | İsa Sıdır

Yayıncı: Gazi University

Ana Başlıklar: Engineering

Dergi: Gazi University Journal of Science Vol.36 Issue 4, pp.1795-1809

Belge Tipi: Makale

Yayın Tarihi: 1/2023

Belge Dili: İngilizce

Document ID (Org No.): 2001293553

pISSN: 2147-1762

Sayı

Yazarlar:

Yadigar Gülseven Sıdır | İsa Sıdır

Yayıncı:

Gazi University

Ana Başlıklar:

Engineering

Dergi:

Gazi University Journal of Science Vol.36 Issue 4, pp.1795-1809

Belge Tipi:

Makale

Yayın Tarihi:

1/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001293553

pISSN:

2147-1762