Antimicrobial, and Antitubercular Evaluation with ADME and Molecular Docking Studies and DFT Calculatıons of (Z)-3-((1-(5-amino-1,3,4-thiadiazol-2-yl)-2-Phenylethyl)imino)-5-nitroindolin-2-one Schiff Base

Kenan Gören; Mehmet Bağlan; Ümit Yıldıko

Makale detayları

Antimicrobial, and Antitubercular Evaluation with ADME and Molecular Docking Studies and DFT Calculatıons of (Z)-3-((1-(5-amino-1,3,4-thiadiazol-2-yl)-2-Phenylethyl)imino)-5-nitroindolin-2-one Schiff Base

Yazarlar:

Kenan Gören | Mehmet Bağlan | Ümit Yıldıko

Yayıncı:

Giresun University

Ana Başlıklar:

Fiziksel Kimya (Diğer)

Dergi:

Karadeniz Fen Bilimleri Dergisi Vol.14 Issue 4, pp.1694-1708

Belge Tipi:

Makale

Yayın Tarihi:

12/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001333391

pISSN:

2564-7377

Anahtar kelimeler:

Özet:

 Z-3-1-5-Amino-1,3,4-Thiadiazol-2-yl-2-Phenylethylİmino-5-nitroindolin-2-one Schiff Base compound ATSB have lately gained popularity, so the concept that these compounds should be researched has been highlighted. ATSB molecule, a unique Schiff base complex, was selected for molecular modeling research for publication in the literature. Initially, dependent density functional theory DFT computations were performed on ATSB molecule geometry optimization, HOMO-LUMO, MEPS maps, dipole moment calculations, NBO analysis, and Mulliken Atomic Charges. Additionally, ADME analyzes have been carried out for the ATSB molecule and the color regions are given separately. Schiff bases have been shown to have an important role in antibacterial and antituberculosis medication illness and drug repair. Finally, in our investigation, molecular docking analysis ments were performed individually for ATSB molecule with two distinct enzymes 5V3X and 5V3Y, docking scores and receptor models have been given.

 Z-3-1-5-Amino-1,3,4-Thiadiazol-2-yl-2-Phenylethylİmino-5-nitroindolin-2-one Schiff Base compound ATSB have lately gained popularity, so the concept that these compounds should be researched has been highlighted. ATSB molecule, a unique Schiff base complex, was selected for molecular modeling research for publication in the literature. Initially, dependent density functional theory DFT computations were performed on ATSB molecule geometry optimization, HOMO-LUMO, MEPS maps, dipole moment calculations, NBO analysis, and Mulliken Atomic Charges. Additionally, ADME analyzes have been carried out for the ATSB molecule and the color regions are given separately. Schiff bases have been shown to have an important role in antibacterial and antituberculosis medication illness and drug repair. Finally, in our investigation, molecular docking analysis ments were performed individually for ATSB molecule with two distinct enzymes 5V3X and 5V3Y, docking scores and receptor models have been given.

 Z-3-1-5-Amino-1,3,4-Thiadiazol-2-yl-2-Phenylethylİmino-5-nitroindolin-2-one Schiff Base compound ATSB have lately gained popularity, so the concept that these compounds should be researched has been highlighted. ATSB molecule, a unique Schiff base complex, was selected for molecular modeling research for publication in the literature. Initially, dependent density functional theory DFT computations were performed on ATSB molecule geometry optimization, HOMO-LUMO, MEPS maps, dipole moment calculations, NBO analysis, and Mulliken Atomic Charges. Additionally, ADME analyzes have been carried out for the ATSB molecule and the color regions are given separately. Schiff bases have been shown to have an important role in antibacterial and antituberculosis medication illness and drug repair. Finally, in our investigation, molecular docking analysis ments were performed individually for ATSB molecule with two distinct enzymes 5V3X and 5V3Y, docking scores and receptor models have been given.

 Z-3-1-5-Amino-1,3,4-Thiadiazol-2-il-2-Feniletilİmino-5-nitroindolin-2-one Schiff Bazı bileşiği ATSB son zamanlarda popülerlik kazandığından bu bileşiklerin araştırılması gerektiği kavramı ön plana çıkmıştır. Eşsiz bir Schiff bazı kompleksi olan ATSB molekülü, literatürde yayınlanmak üzere moleküler modelleme araştırması için seçildi. İlk olarak ATSB molekülü üzerinde yoğunluk fonksiyonel teorisi DFT hesaplamaları geometri optimizasyonu, HOMOLUMO, MEPS haritaları, dipol moment hesaplamaları, NBO analizi ve Mulliken atom yükleri yapıldı. Aynı zamanda ATSB molekülü için ADME analizleri yapılmış olup, renk bölgeleri ayrı ayrı verilmiştir. Schiff bazlarının antibakteriyel ve antitüberküloz ilaç hastalıkları ve ilaç onarımında önemli bir role sahip olduğu gösterilmiştir. Son olarak araştırmamızda ATSB molekülü için ayrı ayrı iki farklı enzim 5V3X and 5V3Y ile moleküler kenetlenme analizleri yapıldı ve kenetlenme skorları ve reseptör modelleri verildi.

Makale detayları

Antimicrobial, and Antitubercular Evaluation with ADME and Molecular Docking Studies and DFT Calculatıons of (Z)-3-((1-(5-amino-1,3,4-thiadiazol-2-yl)-2-Phenylethyl)imino)-5-nitroindolin-2-one Schiff Base

Yazarlar:

Kenan Gören | Mehmet Bağlan | Ümit Yıldıko

Yayıncı:

Giresun University

Ana Başlıklar:

Fiziksel Kimya (Diğer)

Dergi:

Karadeniz Fen Bilimleri Dergisi Vol.14 Issue 4, pp.1694-1708

Belge Tipi:

Makale

Yayın Tarihi:

12/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001333391

pISSN:

2564-7377

Molecular Docking

DFT

MEP

NBO

ADMEMoleküler Doking

DFT

MEP

NBO

ADME

Sayı

Makale detayları

Yazarlar: Kenan Gören | Mehmet Bağlan | Ümit Yıldıko

Yayıncı: Giresun University

Ana Başlıklar: Fiziksel Kimya (Diğer)

Dergi: Karadeniz Fen Bilimleri Dergisi Vol.14 Issue 4, pp.1694-1708

Belge Tipi: Makale

Yayın Tarihi: 12/2024

Belge Dili: İngilizce

Document ID (Org No.): 2001333391

pISSN: 2564-7377

Sayı

Yazarlar:

Kenan Gören | Mehmet Bağlan | Ümit Yıldıko

Yayıncı:

Giresun University

Ana Başlıklar:

Fiziksel Kimya (Diğer)

Dergi:

Karadeniz Fen Bilimleri Dergisi Vol.14 Issue 4, pp.1694-1708

Belge Tipi:

Makale

Yayın Tarihi:

12/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001333391

pISSN:

2564-7377