Molecular Docking and DFT Analysis of Thiazolidinone-Bis Schiff Base for anti-Cancer and anti-Urease Activity

Year 2024, Volume: 14 Issue: 2, 822 - 834, 01.06.2024

Kenan Gören , Mehmet Bağlan , Ümit Yıldıko , Veysel Tahiroğlu

https://doi.org/10.21597/jist.1416223

Abstract

This reearch focused on the structural characterization of (2Z,5E)-2-(((E)-benziliden) hidraziniliden)-5-(nitro(fenil)metilen)-3-feniltiazolidin-4-on molecule (Thiazolidinone-Bis Schiff Base). Depending on the molecule's stability phase geometry, all analyses have been carried out utilizing the B3PW91 technique with 6-311++G(d,p) and SDD basis sets, for structural characterisation. Many computations were performed in our work, including inter-orbital and inter-orbital bond interactions, HOMO-LUMO energy deficiencies, and electrostatic surface mapping processes of the Thiazolidinone-Bis Schiff Base. In a subsequent investigation, we have used molecular docking to analyze the particular binding place and method of the ligand onto the protein. Schiff Thiazolidinone Molecular docking results against cancer and urease enzymes were obtained.

Keywords

DFT, MEP, NBO, Molecular doking, Thiazolidinone-bis schiff base

Anti-Kanser ve Anti-Üreaz Aktivitesi için Tiazolidinon-Bis Schiff Bazının Moleküler Yerleştirme ve DFT Analizi

Abstract

Bu araştırma (2Z,5E)-2-(((E)-benziliden)hidraziniliden)-5-(nitro(fenil)metilen)-3-feniltiazolidin-4-on molekülün (Tiazolidinon-Bis Schiff Bazı) yapısal karakterizasyonuna odaklanmıştır. Molekülün kararlı faz geometrisine dayanarak yapısal karakterizasyon için SDD ve 6-311++G(d,p) temel setleri ile B3PW91 tekniği kullanılarak tüm hesaplamalar yapıldı. Çalışmamızda yörüngeler arası ve yörüngeler arası bağ etkileşimleri, HOMO-LUMO enerji boşlukları ve Tiazolidinon-Bis Schiff Bazı’ın elektrostatik yüzey haritalama işlemleri dahil olmak üzere birçok hesaplama gerçekleştirildi. Daha sonraki bir araştırmada, protein üzerindeki ligandın özel bağlanma bölgesini ve mekanizmasını analiz etmek için moleküler yerleştirmeyi kullandık. Schiff Thiazolidinone Kansere ve üreaz enzimlerine karşı moleküler yerleştirme sonuçları elde edildi.

Keywords

DFT, NBO, MEP, Moleküler yerleştirme, Tiazolidinon-bis schiff bazı

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