Molecular Docking and DFT Analysis of Thiazolidinone-Bis Schiff Base for anti-Cancer and anti-Urease Activity-Reference-Cited by-同舟云学术

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

Published:2024-06-01 Issue:2 Volume:14 Page:822-834
ISSN:2536-4618
Container-title:Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi
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Author:

Gören Kenan¹^ORCID,Bağlan Mehmet¹^ORCID,Yıldıko Ümit²^ORCID,Tahiroğlu Veysel³^ORCID

Affiliation:

1. KAFKAS UNIVERSITY, FACULTY OF ARTS AND SCIENCES, DEPARTMENT OF CHEMISTRY

2. KAFKAS UNIVERSITY, FACULTY OF ENGINEERING-ARCHITECTURE, DEPARTMENT OF BIOENGINEERING, BIOENGINEERING PR.

3. ŞIRNAK ÜNİVERSİTESİ, SAĞLIK BİLİMLERİ FAKÜLTESİ

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.

Publisher

Igdir University

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