(Z)-3-((1-(5-amino-1,3,4-tiadiazol-2-il)-2-feniletil)imino)-5-nitroindolin-2-on Schiff Bazının DFT Hesaplamaları ADME ve Moleküler Doking ile Antimikrobiyal ve Antitüberküloz Değerlendirmesi

Yıl 2024, Cilt: 14 Sayı: 4, 1694 - 1708, 15.12.2024

Kenan Gören , Mehmet Bağlan , Ümit Yıldıko

https://doi.org/10.31466/kfbd.1423367

Öz

(Z)-3-((1-(5-Amino-1,3,4-Thiadiazol-2-il)-2-Feniletil)İmino)-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.

Anahtar Kelimeler

Moleküler Doking, DFT, MEP, NBO, ADME

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

Öz

(Z)-3-((1-(5-Amino-1,3,4-Thiadiazol-2-yl)-2-Phenylethyl)İmino)-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.

Anahtar Kelimeler

Molecular Docking, DFT, MEP, NBO, ADME

Kaynakça

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